[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C18H27N3O3 — CID 22996389

IUPAC[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(CCC#N)CNCC(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C18H27N3O3/c1-18(2,9-6-10-19)13-20-12-16(22)15(21-17(23)24)11-14-7-4-3-5-8-14/h3-5,7-8,15-16,20-22H,6,9,11-13H2,1-2H3,(H,23,24)
InChIKeyWFNVVWBZXDIQRO-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.15
Rot. Bonds10

About [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 22996389) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID22996389
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(CCC#N)CNCC(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C18H27N3O3/c1-18(2,9-6-10-19)13-20-12-16(22)15(21-17(23)24)11-14-7-4-3-5-8-14/h3-5,7-8,15-16,20-22H,6,9,11-13H2,1-2H3,(H,23,24)
InChIKeyWFNVVWBZXDIQRO-UHFFFAOYSA-N
XLogP2.15
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012199
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90696909
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092049
[(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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene
CID 91368794
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 22996389) is [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCC#N)CNCC(O)C(Cc1ccccc1)NC(=O)O.
What is the InChIKey of [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is WFNVVWBZXDIQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,9-6-10-19)13-20-12-16(22)15(21-17(23)24)11-14-7-4-3-5-8-14/h3-5,7-8,15-16,20-22H,6,9,11-13H2,1-2H3,(H,23,24).
What are the key properties of [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 333.43 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 22996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).