(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide

C18H27N3O3 — CID 10991226

IUPAC(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N[C@@H]1[C@@H](CC(=O)NO)[C@@H]1C(C)C
InChIInChI=1S/C18H27N3O3/c1-11(2)16-13(10-15(22)21-24)17(16)20-14(18(23)19-3)9-12-7-5-4-6-8-12/h4-8,11,13-14,16-17,20,24H,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14-,16-,17+/m0/s1
InChIKeyCNYDCBMMDLPFBA-NXNVCVFFSA-N
MW333.43 g/mol
LogP1.10
Rot. Bonds8

About (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 10991226) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID10991226
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N[C@@H]1[C@@H](CC(=O)NO)[C@@H]1C(C)C
InChIInChI=1S/C18H27N3O3/c1-11(2)16-13(10-15(22)21-24)17(16)20-14(18(23)19-3)9-12-7-5-4-6-8-12/h4-8,11,13-14,16-17,20,24H,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14-,16-,17+/m0/s1
InChIKeyCNYDCBMMDLPFBA-NXNVCVFFSA-N
XLogP1.10
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
(2S)-2-benzyl-3-[(1R,2R)-3-[2-(hydroxyamino)-2-oxoethyl]-2-methyl-2-propan-2-ylcyclopropyl]-N-methylpropanamide
CID 162063953
(3R)-N-hydroxy-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]methyl]hexanamide
CID 11088967
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide;ethane
CID 167455115
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide (CID 10991226) is (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N[C@@H]1[C@@H](CC(=O)NO)[C@@H]1C(C)C.
What is the InChIKey of (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CNYDCBMMDLPFBA-NXNVCVFFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-11(2)16-13(10-15(22)21-24)17(16)20-14(18(23)19-3)9-12-7-5-4-6-8-12/h4-8,11,13-14,16-17,20,24H,9-10H2,1-3H3,(H,19,23)(H,21,22)/t13-,14-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 333.43 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S,3S)-2-[2-(hydroxyamino)-2-oxoethyl]-3-propan-2-ylcyclopropyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 10991226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).