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

C20H27N3O6 — CID 13456380

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)C[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O6/c1-12(2)9-15(18(25)26)21-13(3)17(24)23-16(19(27)28)11-22(20(23)29)10-14-7-5-4-6-8-14/h4-8,12-13,15-16,21H,9-11H2,1-3H3,(H,25,26)(H,27,28)/t13-,15-,16-/m0/s1
InChIKeyPFDASPRFUYLYPB-BPUTZDHNSA-N
MW405.45 g/mol
LogP1.38
Rot. Bonds9

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

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456380) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456380
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)C[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O6/c1-12(2)9-15(18(25)26)21-13(3)17(24)23-16(19(27)28)11-22(20(23)29)10-14-7-5-4-6-8-14/h4-8,12-13,15-16,21H,9-11H2,1-3H3,(H,25,26)(H,27,28)/t13-,15-,16-/m0/s1
InChIKeyPFDASPRFUYLYPB-BPUTZDHNSA-N
XLogP1.38
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.38
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-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456380) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CC(C)C[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is PFDASPRFUYLYPB-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-12(2)9-15(18(25)26)21-13(3)17(24)23-16(19(27)28)11-22(20(23)29)10-14-7-5-4-6-8-14/h4-8,12-13,15-16,21H,9-11H2,1-3H3,(H,25,26)(H,27,28)/t13-,15-,16-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 1.38, 9 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-methylbutyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).