(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid

C13H22N4O9 — CID 170600558

IUPAC(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)N(CCC(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C13H22N4O9/c14-5(12(23)24)3-8(20)16-7(19)1-2-17(13(15)25)11-10(22)9(21)6(4-18)26-11/h5-6,9-11,18,21-22H,1-4,14H2,(H2,15,25)(H,23,24)(H,16,19,20)/t5-,6+,9?,10?,11+/m0/s1
InChIKeyOPCZNCCUFYJRNJ-ZXPBIQFXSA-N
MW378.34 g/mol
LogP-4.36
Rot. Bonds8

About (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid

(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 170600558) has the molecular formula C13H22N4O9 and a molecular weight of 378.34 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID170600558
Molecular FormulaC13H22N4O9
Molecular Weight378.34 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)N(CCC(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C13H22N4O9/c14-5(12(23)24)3-8(20)16-7(19)1-2-17(13(15)25)11-10(22)9(21)6(4-18)26-11/h5-6,9-11,18,21-22H,1-4,14H2,(H2,15,25)(H,23,24)(H,16,19,20)/t5-,6+,9?,10?,11+/m0/s1
InChIKeyOPCZNCCUFYJRNJ-ZXPBIQFXSA-N
XLogP-4.36
TPSA225.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 5-4.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
(2S)-4-[[(2R,3S,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 124552791
(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 139567007
(2S)-4-[[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 123916813
1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 88701616
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
2-amino-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54458380
N-dodecyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 100968021
2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
CID 13230943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid (CID 170600558) is (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid is NC(=O)N(CCC(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is OPCZNCCUFYJRNJ-ZXPBIQFXSA-N. The full InChI is InChI=1S/C13H22N4O9/c14-5(12(23)24)3-8(20)16-7(19)1-2-17(13(15)25)11-10(22)9(21)6(4-18)26-11/h5-6,9-11,18,21-22H,1-4,14H2,(H2,15,25)(H,23,24)(H,16,19,20)/t5-,6+,9?,10?,11+/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid?
(2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 378.34 g/mol, XLogP of -4.36, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[carbamoyl-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170600558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).