(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

C15H22N4O8S — CID 122197468

IUPAC(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
SMILESCSCCC(N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N4O8S/c1-28-5-3-6(16)12(23)18-8(14(24)25)11-9(21)10(22)13(27-11)19-4-2-7(20)17-15(19)26/h2,4,6,8-11,13,21-22H,3,5,16H2,1H3,(H,18,23)(H,24,25)(H,17,20,26)/t6?,8-,9-,10+,11+,13+/m0/s1
InChIKeyHONUZWQJZRNDFE-OCMGMFJWSA-N
MW418.43 g/mol
LogP-3.19
Rot. Bonds8

About (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

(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 (PubChem CID 122197468) has the molecular formula C15H22N4O8S and a molecular weight of 418.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122197468
Molecular FormulaC15H22N4O8S
Molecular Weight418.43 g/mol
Exact Mass418.12
IUPAC Name(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
SMILESCSCCC(N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N4O8S/c1-28-5-3-6(16)12(23)18-8(14(24)25)11-9(21)10(22)13(27-11)19-4-2-7(20)17-15(19)26/h2,4,6,8-11,13,21-22H,3,5,16H2,1H3,(H,18,23)(H,24,25)(H,17,20,26)/t6?,8-,9-,10+,11+,13+/m0/s1
InChIKeyHONUZWQJZRNDFE-OCMGMFJWSA-N
XLogP-3.19
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 5-3.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

2-(2-aminohexadecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 56664693
(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid
CID 171358386
(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
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 162639687
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
CID 10371732
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
(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,3S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[2-[[(2S,3S)-4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethyl]-2,3-dihydroxybutanediamide
CID 171348003

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCCC(N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is HONUZWQJZRNDFE-OCMGMFJWSA-N. The full InChI is InChI=1S/C15H22N4O8S/c1-28-5-3-6(16)12(23)18-8(14(24)25)11-9(21)10(22)13(27-11)19-4-2-7(20)17-15(19)26/h2,4,6,8-11,13,21-22H,3,5,16H2,1H3,(H,18,23)(H,24,25)(H,17,20,26)/t6?,8-,9-,10+,11+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.43 g/mol, XLogP of -3.19, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122197468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).