(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide

C14H20ClN3O3 — CID 127038916

IUPAC(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-8(2)6-12(13(19)18-21)17-14(20)16-10-5-4-9(3)11(15)7-10/h4-5,7-8,12,21H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyGQZGLBVLOYTYEW-LBPRGKRZSA-N
MW313.79 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide

(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 127038916) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
PubChem CID127038916
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-8(2)6-12(13(19)18-21)17-14(20)16-10-5-4-9(3)11(15)7-10/h4-5,7-8,12,21H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyGQZGLBVLOYTYEW-LBPRGKRZSA-N
XLogP2.69
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide (CID 127038916) is (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide is Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is GQZGLBVLOYTYEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-8(2)6-12(13(19)18-21)17-14(20)16-10-5-4-9(3)11(15)7-10/h4-5,7-8,12,21H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide?
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 313.79 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 127038916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).