(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C18H25ClN4O5 — CID 25003874

IUPAC(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc(Cl)ccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C18H25ClN4O5/c1-9(2)7-14(17(26)22-13(18(27)28)5-6-15(21)24)23-16(25)11-8-10(19)3-4-12(11)20/h3-4,8-9,13-14H,5-7,20H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)(H,27,28)/t13-,14+/m0/s1
InChIKeyNZLFLOKDVZMJAI-UONOGXRCSA-N
MW412.87 g/mol
LogP0.90
Rot. Bonds10

About (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 25003874) has the molecular formula C18H25ClN4O5 and a molecular weight of 412.87 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID25003874
Molecular FormulaC18H25ClN4O5
Molecular Weight412.87 g/mol
Exact Mass412.15
IUPAC Name(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc(Cl)ccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C18H25ClN4O5/c1-9(2)7-14(17(26)22-13(18(27)28)5-6-15(21)24)23-16(25)11-8-10(19)3-4-12(11)20/h3-4,8-9,13-14H,5-7,20H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)(H,27,28)/t13-,14+/m0/s1
InChIKeyNZLFLOKDVZMJAI-UONOGXRCSA-N
XLogP0.90
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 25003874) is (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@@H](NC(=O)c1cc(Cl)ccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is NZLFLOKDVZMJAI-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25ClN4O5/c1-9(2)7-14(17(26)22-13(18(27)28)5-6-15(21)24)23-16(25)11-8-10(19)3-4-12(11)20/h3-4,8-9,13-14H,5-7,20H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)(H,27,28)/t13-,14+/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 412.87 g/mol, XLogP of 0.90, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25003874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).