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

C20H26N2O5 — CID 70143955

IUPAC[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O)c(OC)c1
InChIInChI=1S/C20H26N2O5/c1-26-16-9-8-15(19(11-16)27-2)12-21-13-18(23)17(22-20(24)25)10-14-6-4-3-5-7-14/h3-9,11,17-18,21-23H,10,12-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyRBBYAWWPGYQKJQ-ZWKOTPCHSA-N
MW374.44 g/mol
LogP2.03
Rot. Bonds10

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

[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70143955) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID70143955
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O)c(OC)c1
InChIInChI=1S/C20H26N2O5/c1-26-16-9-8-15(19(11-16)27-2)12-21-13-18(23)17(22-20(24)25)10-14-6-4-3-5-7-14/h3-9,11,17-18,21-23H,10,12-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyRBBYAWWPGYQKJQ-ZWKOTPCHSA-N
XLogP2.03
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
CID 139979453
(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol
CID 102179453
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol
CID 111104741
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 70143955) is [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is COc1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O)c(OC)c1.
What is the InChIKey of [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is RBBYAWWPGYQKJQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-26-16-9-8-15(19(11-16)27-2)12-21-13-18(23)17(22-20(24)25)10-14-6-4-3-5-7-14/h3-9,11,17-18,21-23H,10,12-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 374.44 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70143955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).