(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid

C17H25N5O13 — CID 11168099

IUPAC(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid
SMILESNC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1OC(n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14?/m0/s1
InChIKeyYFZNSPMAOIVQRP-JJRHQGJJSA-N
MW507.41 g/mol
LogP-6.64
Rot. Bonds10

About (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid

(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid (PubChem CID 11168099) has the molecular formula C17H25N5O13 and a molecular weight of 507.41 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid
PubChem CID11168099
Molecular FormulaC17H25N5O13
Molecular Weight507.41 g/mol
Exact Mass507.14
IUPAC Name(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid
SMILESNC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1OC(n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14?/m0/s1
InChIKeyYFZNSPMAOIVQRP-JJRHQGJJSA-N
XLogP-6.64
TPSA309.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 5-6.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid with MolForge

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Related Compounds

(2S,3E)-1-[2-[[(2R,3R,4R)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
CID 155900205
(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
CID 71466205
(2S,3Z)-1-[(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
CID 163052999
(2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 171342408
(2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 163186523
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoyl]amino]-2-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 135012388
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
(2S)-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 122197468
2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)butanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 85110022
2-(2-aminohexadecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 56664693
2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 43915124
(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 163045814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid?
The IUPAC name of (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid (CID 11168099) is (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid is NC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1OC(n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid?
The InChIKey is YFZNSPMAOIVQRP-JJRHQGJJSA-N. The full InChI is InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14?/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid?
(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid has a molecular weight of 507.41 g/mol, XLogP of -6.64, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid is sourced from PubChem (CID 11168099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).