2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid

C20H23N3O5 — CID 46937133

IUPAC2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid
SMILESNN(CC(=O)O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
InChIKeyJGMMFVVACJREFE-KRWDZBQOSA-N
MW385.42 g/mol
LogP0.75
Rot. Bonds9

About 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid

2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid (PubChem CID 46937133) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid
PubChem CID46937133
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid
SMILESNN(CC(=O)O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
InChIKeyJGMMFVVACJREFE-KRWDZBQOSA-N
XLogP0.75
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid (CID 46937133) is 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid is NN(CC(=O)O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid?
The InChIKey is JGMMFVVACJREFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid?
2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 46937133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).