[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C17H28N2O3 — CID 70144987

IUPAC[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)CCNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C17H28N2O3/c1-17(2,3)9-10-18-12-15(20)14(19-16(21)22)11-13-7-5-4-6-8-13/h4-8,14-15,18-20H,9-12H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyHBTREOYCKFNMPH-GJZGRUSLSA-N
MW308.42 g/mol
LogP2.25
Rot. Bonds8

About [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70144987) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID70144987
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)CCNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C17H28N2O3/c1-17(2,3)9-10-18-12-15(20)14(19-16(21)22)11-13-7-5-4-6-8-13/h4-8,14-15,18-20H,9-12H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyHBTREOYCKFNMPH-GJZGRUSLSA-N
XLogP2.25
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 70051236
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 68611585
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66606024
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 70144987) is [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)CCNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is HBTREOYCKFNMPH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)9-10-18-12-15(20)14(19-16(21)22)11-13-7-5-4-6-8-13/h4-8,14-15,18-20H,9-12H2,1-3H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 308.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70144987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).