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

C21H29N3O6 — CID 13456384

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)CC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C21H29N3O6/c1-13(2)9-10-16(19(26)27)22-14(3)18(25)24-17(20(28)29)12-23(21(24)30)11-15-7-5-4-6-8-15/h4-8,13-14,16-17,22H,9-12H2,1-3H3,(H,26,27)(H,28,29)/t14-,16-,17-/m0/s1
InChIKeyFBHXDPZPVJNMKH-XIRDDKMYSA-N
MW419.48 g/mol
LogP1.77
Rot. Bonds10

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

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456384) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456384
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)CC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C21H29N3O6/c1-13(2)9-10-16(19(26)27)22-14(3)18(25)24-17(20(28)29)12-23(21(24)30)11-15-7-5-4-6-8-15/h4-8,13-14,16-17,22H,9-12H2,1-3H3,(H,26,27)(H,28,29)/t14-,16-,17-/m0/s1
InChIKeyFBHXDPZPVJNMKH-XIRDDKMYSA-N
XLogP1.77
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.77
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-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456384) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CC(C)CC[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-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is FBHXDPZPVJNMKH-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-13(2)9-10-16(19(26)27)22-14(3)18(25)24-17(20(28)29)12-23(21(24)30)11-15-7-5-4-6-8-15/h4-8,13-14,16-17,22H,9-12H2,1-3H3,(H,26,27)(H,28,29)/t14-,16-,17-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 1.77, 10 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-4-methylpentyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).