[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid

C24H32N2O4 — CID 69007970

IUPAC[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CNCC1CCCC1
InChIInChI=1S/C24H32N2O4/c27-23(16-25-15-19-6-4-5-7-19)22(26-24(28)29)14-18-10-12-21(13-11-18)30-17-20-8-2-1-3-9-20/h1-3,8-13,19,22-23,25-27H,4-7,14-17H2,(H,28,29)/t22-,23+/m0/s1
InChIKeyLREYWEXVUUMKSK-XZOQPEGZSA-N
MW412.53 g/mol
LogP3.59
Rot. Bonds11

About [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid

[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid (PubChem CID 69007970) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
PubChem CID69007970
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CNCC1CCCC1
InChIInChI=1S/C24H32N2O4/c27-23(16-25-15-19-6-4-5-7-19)22(26-24(28)29)14-18-10-12-21(13-11-18)30-17-20-8-2-1-3-9-20/h1-3,8-13,19,22-23,25-27H,4-7,14-17H2,(H,28,29)/t22-,23+/m0/s1
InChIKeyLREYWEXVUUMKSK-XZOQPEGZSA-N
XLogP3.59
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
2-(cyclopropylmethylamino)-1-(4-phenylmethoxyphenyl)ethanol
CID 130406647
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
[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
2-(cyclopropylmethylamino)-1-(4-phenylmethoxyphenyl)ethanol;ethane
CID 145365424
6-cyclohexyl-4-hydroxy-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22917830
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid (CID 69007970) is [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CNCC1CCCC1.
What is the InChIKey of [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?
The InChIKey is LREYWEXVUUMKSK-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H32N2O4/c27-23(16-25-15-19-6-4-5-7-19)22(26-24(28)29)14-18-10-12-21(13-11-18)30-17-20-8-2-1-3-9-20/h1-3,8-13,19,22-23,25-27H,4-7,14-17H2,(H,28,29)/t22-,23+/m0/s1.
What are the key properties of [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?
[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid has a molecular weight of 412.53 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 69007970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).