N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C20H31N3O5 — CID 88558270

IUPACN-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCOc1ccc(C[C@@H](CNC(C)=O)NC(=O)C(CC(=O)NO)CC(C)C)cc1
InChIInChI=1S/C20H31N3O5/c1-13(2)9-16(11-19(25)23-27)20(26)22-17(12-21-14(3)24)10-15-5-7-18(28-4)8-6-15/h5-8,13,16-17,27H,9-12H2,1-4H3,(H,21,24)(H,22,26)(H,23,25)/t16?,17-/m0/s1
InChIKeyDYZSDFXDRKFKRI-DJNXLDHESA-N
MW393.48 g/mol
LogP1.42
Rot. Bonds11

About N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 88558270) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound NameN-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID88558270
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC NameN-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCOc1ccc(C[C@@H](CNC(C)=O)NC(=O)C(CC(=O)NO)CC(C)C)cc1
InChIInChI=1S/C20H31N3O5/c1-13(2)9-16(11-19(25)23-27)20(26)22-17(12-21-14(3)24)10-15-5-7-18(28-4)8-6-15/h5-8,13,16-17,27H,9-12H2,1-4H3,(H,21,24)(H,22,26)(H,23,25)/t16?,17-/m0/s1
InChIKeyDYZSDFXDRKFKRI-DJNXLDHESA-N
XLogP1.42
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'-hydroxy-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 143203076
(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627
(2R)-N-[(2S)-3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 73214073
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
N-[(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 71195446
N-[1-[[1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 75641285
N-(1-bromo-4-methylpentan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 114311652
1-(4-methoxyphenyl)-N,4-dimethylpentan-2-amine
CID 61065170
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
(2R)-N'-hydroxy-N-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10599902

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 88558270) is N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is COc1ccc(C[C@@H](CNC(C)=O)NC(=O)C(CC(=O)NO)CC(C)C)cc1.
What is the InChIKey of N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is DYZSDFXDRKFKRI-DJNXLDHESA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13(2)9-16(11-19(25)23-27)20(26)22-17(12-21-14(3)24)10-15-5-7-18(28-4)8-6-15/h5-8,13,16-17,27H,9-12H2,1-4H3,(H,21,24)(H,22,26)(H,23,25)/t16?,17-/m0/s1.
What are the key properties of N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 393.48 g/mol, XLogP of 1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-acetamido-3-(4-methoxyphenyl)propan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 88558270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).