(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C10H17N3O7 — CID 175845415

IUPAC(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H17N3O7/c1-4(11)8(17)12-5(2-7(15)16)9(18)13-6(3-14)10(19)20/h4-6,14H,2-3,11H2,1H3,(H,12,17)(H,13,18)(H,15,16)(H,19,20)/t4-,5+,6+/m1/s1
InChIKeyBUDNAJYVCUHLSV-SRQIZXRXSA-N
MW291.26 g/mol
LogP-3.15
Rot. Bonds8

About (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 175845415) has the molecular formula C10H17N3O7 and a molecular weight of 291.26 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
PubChem CID175845415
Molecular FormulaC10H17N3O7
Molecular Weight291.26 g/mol
Exact Mass291.11
IUPAC Name(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H17N3O7/c1-4(11)8(17)12-5(2-7(15)16)9(18)13-6(3-14)10(19)20/h4-6,14H,2-3,11H2,1H3,(H,12,17)(H,13,18)(H,15,16)(H,19,20)/t4-,5+,6+/m1/s1
InChIKeyBUDNAJYVCUHLSV-SRQIZXRXSA-N
XLogP-3.15
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.26
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 145453661
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18236606
4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18239800

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 175845415) is (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is C[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
The InChIKey is BUDNAJYVCUHLSV-SRQIZXRXSA-N. The full InChI is InChI=1S/C10H17N3O7/c1-4(11)8(17)12-5(2-7(15)16)9(18)13-6(3-14)10(19)20/h4-6,14H,2-3,11H2,1H3,(H,12,17)(H,13,18)(H,15,16)(H,19,20)/t4-,5+,6+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 291.26 g/mol, XLogP of -3.15, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175845415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).