1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea

C14H21ClN4O2 — CID 58917814

IUPAC1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
SMILESCC(C)C[C@H](N)C(=O)NNC(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-9(2)7-12(16)13(20)18-19-14(21)17-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8,16H2,1-2H3,(H,18,20)(H2,17,19,21)/t12-/m0/s1
InChIKeyXKLZPQNMZTYSPI-LBPRGKRZSA-N
MW312.80 g/mol
LogP1.54
Rot. Bonds5

About 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea

1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea (PubChem CID 58917814) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
PubChem CID58917814
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
SMILESCC(C)C[C@H](N)C(=O)NNC(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-9(2)7-12(16)13(20)18-19-14(21)17-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8,16H2,1-2H3,(H,18,20)(H2,17,19,21)/t12-/m0/s1
InChIKeyXKLZPQNMZTYSPI-LBPRGKRZSA-N
XLogP1.54
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminohexanoylamino)-3-[(2-chlorophenyl)methyl]urea
CID 11426966
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 130299690
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
(2S)-2-amino-N-[1-(2-chlorophenyl)propan-2-yl]-4-methylpentanamide
CID 61156026
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
(2S)-2-amino-N-[2-(2-chlorophenyl)-2-methylpropyl]-4-methylpentanamide
CID 119773059
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
4-amino-N-[(2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 120558722
1-N-[(2-chlorophenyl)methyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043860
1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
CID 58917863
2-amino-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 24706399

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea?
The IUPAC name of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea (CID 58917814) is 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea?
The canonical SMILES for 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea is CC(C)C[C@H](N)C(=O)NNC(=O)NCc1ccccc1Cl.
What is the InChIKey of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea?
The InChIKey is XKLZPQNMZTYSPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-9(2)7-12(16)13(20)18-19-14(21)17-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8,16H2,1-2H3,(H,18,20)(H2,17,19,21)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea?
1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea has a molecular weight of 312.80 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea is sourced from PubChem (CID 58917814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).