(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide

C20H30ClN3O4 — CID 54075386

IUPAC(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(CCl)cc1)CC(=O)NO)C(N)=O
InChIInChI=1S/C20H30ClN3O4/c1-20(2,3)17(18(22)26)23-19(27)15(11-16(25)24-28)6-4-5-13-7-9-14(12-21)10-8-13/h7-10,15,17,28H,4-6,11-12H2,1-3H3,(H2,22,26)(H,23,27)(H,24,25)/t15-,17-/m1/s1
InChIKeyMJHZOZGACHRZJW-NVXWUHKLSA-N
MW411.93 g/mol
LogP2.28
Rot. Bonds10

About (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide

(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide (PubChem CID 54075386) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
PubChem CID54075386
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(CCl)cc1)CC(=O)NO)C(N)=O
InChIInChI=1S/C20H30ClN3O4/c1-20(2,3)17(18(22)26)23-19(27)15(11-16(25)24-28)6-4-5-13-7-9-14(12-21)10-8-13/h7-10,15,17,28H,4-6,11-12H2,1-3H3,(H2,22,26)(H,23,27)(H,24,25)/t15-,17-/m1/s1
InChIKeyMJHZOZGACHRZJW-NVXWUHKLSA-N
XLogP2.28
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide
CID 18666371
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
N-(1,3-dihydroxybutan-2-yl)-N'-hydroxy-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 139919251
N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
CID 10073348
2-[[2-(4-aminophenyl)acetyl]amino]-3,3-dimethylbutanamide
CID 119778141
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
CID 141017676
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
CID 141017603
3,5-dichlorobenzamide;N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 142075054

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide (CID 54075386) is (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(CCl)cc1)CC(=O)NO)C(N)=O.
What is the InChIKey of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide?
The InChIKey is MJHZOZGACHRZJW-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-20(2,3)17(18(22)26)23-19(27)15(11-16(25)24-28)6-4-5-13-7-9-14(12-21)10-8-13/h7-10,15,17,28H,4-6,11-12H2,1-3H3,(H2,22,26)(H,23,27)(H,24,25)/t15-,17-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide?
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide has a molecular weight of 411.93 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide is sourced from PubChem (CID 54075386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).