(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide

C21H28N2O2 — CID 97232167

IUPAC(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide
SMILESCc1cccc(NC(=O)C[C@H](C)N[C@H](CO)Cc2ccccc2)c1C
InChIInChI=1S/C21H28N2O2/c1-15-8-7-11-20(17(15)3)23-21(25)12-16(2)22-19(14-24)13-18-9-5-4-6-10-18/h4-11,16,19,22,24H,12-14H2,1-3H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyYQMRROVIGACBPE-LPHOPBHVSA-N
MW340.47 g/mol
LogP3.21
Rot. Bonds8

About (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide

(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide (PubChem CID 97232167) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide
PubChem CID97232167
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide
SMILESCc1cccc(NC(=O)C[C@H](C)N[C@H](CO)Cc2ccccc2)c1C
InChIInChI=1S/C21H28N2O2/c1-15-8-7-11-20(17(15)3)23-21(25)12-16(2)22-19(14-24)13-18-9-5-4-6-10-18/h4-11,16,19,22,24H,12-14H2,1-3H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyYQMRROVIGACBPE-LPHOPBHVSA-N
XLogP3.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363
(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid
CID 122037925
2-(benzylamino)-N-(2,3-dimethylphenyl)acetamide
CID 54813873
N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid
CID 166181285
(2R)-2-(carbamoylamino)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-phenylpropanamide
CID 40792237
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99825876
2-amino-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 119268365
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
2-(pentan-2-ylamino)-3-phenylpropan-1-ol
CID 63260839
3-[benzyl(propan-2-yl)amino]-N-(2,3-dimethylphenyl)propanamide
CID 109031799

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide?
The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide (CID 97232167) is (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide.
What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide?
The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide is Cc1cccc(NC(=O)C[C@H](C)N[C@H](CO)Cc2ccccc2)c1C.
What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide?
The InChIKey is YQMRROVIGACBPE-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-8-7-11-20(17(15)3)23-21(25)12-16(2)22-19(14-24)13-18-9-5-4-6-10-18/h4-11,16,19,22,24H,12-14H2,1-3H3,(H,23,25)/t16-,19-/m0/s1.
What are the key properties of (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide?
(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide has a molecular weight of 340.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide is sourced from PubChem (CID 97232167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).