(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

C16H25N3O3 — CID 127042772

IUPAC(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1C
InChIInChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyOHCMBYBSFAJCOD-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide

(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (PubChem CID 127042772) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
PubChem CID127042772
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
SMILESCc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1C
InChIInChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyOHCMBYBSFAJCOD-AWEZNQCLSA-N
XLogP2.02
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.02
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

N-(Benzylcarbamoyl)-leucyl-methylazaalanine-nitrile
CID 50994058
(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
CID 127040559
(R)-N*4*-Hydroxy-N*1*-((S)-methylcarbamoyl-phenyl-methyl)-2-nonyl-succinamide
CID 10573362
(2s,3r)-n1-hydroxy-2-methyl-n4-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-3-(2-methylpropyl)butanediamide
CID 9928325
2(S)-(3-Benzyl-ureido)-4-methyl-pentanoic acid hydroxyamide
CID 50913428
APN Inhibitor 4cc
CID 60144811
[(1R)-1-[[(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 137651667
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]-10-[2-[(diaminomethylideneamino)methyl]phenyl]decanamide
CID 6914601
N~2~-acetyl-N~1~-[(benzylamino)carbonyl]leucinamide
CID 3863297
(R)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-methylcarbamoyl-phenyl-methyl)-succinamide
CID 44272675
(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-pentanoic acid 2,4-dimethyl-benzylamide
CID 44351800
(R)-N1-((S)-3,3-dimethyl-1-oxo-1-((R)-1-phenylethylamino)butan-2-yl)-N4-hydroxy-2-nonylsuccinamide
CID 44369107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide (CID 127042772) is (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is Cc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1C.
What is the InChIKey of (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
The InChIKey is OHCMBYBSFAJCOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide?
(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide has a molecular weight of 307.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 127042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).