(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C14H19N3O11 — CID 101180050

IUPAC(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H19N3O11/c1-5(18)15-6(12(24)17-8(14(27)28)4-11(22)23)2-9(19)16-7(13(25)26)3-10(20)21/h6-8H,2-4H2,1H3,(H,15,18)(H,16,19)(H,17,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/t6-,7-,8-/m0/s1
InChIKeyYLZQCYJTDZZGJM-FXQIFTODSA-N
MW405.32 g/mol
LogP-3.03
Rot. Bonds12

About (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid

(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 101180050) has the molecular formula C14H19N3O11 and a molecular weight of 405.32 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID101180050
Molecular FormulaC14H19N3O11
Molecular Weight405.32 g/mol
Exact Mass405.10
IUPAC Name(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H19N3O11/c1-5(18)15-6(12(24)17-8(14(27)28)4-11(22)23)2-9(19)16-7(13(25)26)3-10(20)21/h6-8H,2-4H2,1H3,(H,15,18)(H,16,19)(H,17,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/t6-,7-,8-/m0/s1
InChIKeyYLZQCYJTDZZGJM-FXQIFTODSA-N
XLogP-3.03
TPSA236.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 5-3.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 101180050) is (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid is CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is YLZQCYJTDZZGJM-FXQIFTODSA-N. The full InChI is InChI=1S/C14H19N3O11/c1-5(18)15-6(12(24)17-8(14(27)28)4-11(22)23)2-9(19)16-7(13(25)26)3-10(20)21/h6-8H,2-4H2,1H3,(H,15,18)(H,16,19)(H,17,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 405.32 g/mol, XLogP of -3.03, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 101180050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).