2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid

C17H16ClNO5 — CID 103690041

IUPAC2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCOc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-23-14-8-7-12(9-13(14)18)15(16(20)21)19-17(22)24-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyXKQDEOKQSFWCOE-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.40
Rot. Bonds6

About 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 103690041) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID103690041
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCOc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-23-14-8-7-12(9-13(14)18)15(16(20)21)19-17(22)24-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyXKQDEOKQSFWCOE-UHFFFAOYSA-N
XLogP3.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
2-(3-chloro-4-methoxyphenyl)-2-(2-methylanilino)acetic acid
CID 65026303
2-anilino-2-(3-chloro-4-methoxyphenyl)acetamide
CID 65026961
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 10417814
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 103690041) is 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid is COc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is XKQDEOKQSFWCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-23-14-8-7-12(9-13(14)18)15(16(20)21)19-17(22)24-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 349.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 103690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).