(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid

C19H21NO5 — CID 121482434

IUPAC(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
SMILESCOC(=O)N[C@H](CC(=O)O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5/c1-24-19(23)20-16(12-18(21)22)11-14-7-9-17(10-8-14)25-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyKOFNMNGLQMVDAC-INIZCTEOSA-N
MW343.38 g/mol
LogP3.01
Rot. Bonds8

About (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid

(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid (PubChem CID 121482434) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
PubChem CID121482434
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
SMILESCOC(=O)N[C@H](CC(=O)O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5/c1-24-19(23)20-16(12-18(21)22)11-14-7-9-17(10-8-14)25-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyKOFNMNGLQMVDAC-INIZCTEOSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
(4R)-4-[(2-phenylacetyl)amino]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 159786241
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
CID 90853214
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid?
The IUPAC name of (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid (CID 121482434) is (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid.
What is the SMILES notation for (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid?
The canonical SMILES for (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid is COC(=O)N[C@H](CC(=O)O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid?
The InChIKey is KOFNMNGLQMVDAC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO5/c1-24-19(23)20-16(12-18(21)22)11-14-7-9-17(10-8-14)25-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid?
(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 121482434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).