[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate

C21H28N2O3 — CID 138631491

IUPAC[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-16(2)14-22-15-20(24)19(13-17-9-5-3-6-10-17)23-26-21(25)18-11-7-4-8-12-18/h3-12,16,19-20,22-24H,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyKEIUUPFCAUYSDL-VQTJNVASSA-N
MW356.47 g/mol
LogP2.57
Rot. Bonds10

About [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate

[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate (PubChem CID 138631491) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
PubChem CID138631491
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-16(2)14-22-15-20(24)19(13-17-9-5-3-6-10-17)23-26-21(25)18-11-7-4-8-12-18/h3-12,16,19-20,22-24H,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyKEIUUPFCAUYSDL-VQTJNVASSA-N
XLogP2.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
CID 118243405
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
CID 59985054
CID 59985054
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
2-benzyl-N-(2-methylpropyl)-3-phenylpropan-1-amine
CID 63496022
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 167012092
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
CID 57098350

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate?
The IUPAC name of [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate (CID 138631491) is [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate.
What is the SMILES notation for [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate?
The canonical SMILES for [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate is CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NOC(=O)c1ccccc1.
What is the InChIKey of [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate?
The InChIKey is KEIUUPFCAUYSDL-VQTJNVASSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16(2)14-22-15-20(24)19(13-17-9-5-3-6-10-17)23-26-21(25)18-11-7-4-8-12-18/h3-12,16,19-20,22-24H,13-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate?
[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate has a molecular weight of 356.47 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate is sourced from PubChem (CID 138631491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).