(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid

C25H29N3O6 — CID 13456404

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyYSRVQAHAXCLQNP-ACRUOGEOSA-N
MW467.52 g/mol
LogP2.36
Rot. Bonds11

About (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456404) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456404
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyYSRVQAHAXCLQNP-ACRUOGEOSA-N
XLogP2.36
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456404) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid is CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is YSRVQAHAXCLQNP-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).