(2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid

C16H21NO5 — CID 136583903

IUPAC(2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid
SMILESCOc1cccc([C@H](NC(=O)C2CCCOC2C)C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-10-13(7-4-8-22-10)15(18)17-14(16(19)20)11-5-3-6-12(9-11)21-2/h3,5-6,9-10,13-14H,4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t10?,13?,14-/m0/s1
InChIKeySCDLCJGNJJCZJW-DBRPNBKGSA-N
MW307.35 g/mol
LogP1.75
Rot. Bonds5

About (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid

(2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid (PubChem CID 136583903) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid
PubChem CID136583903
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid
SMILESCOc1cccc([C@H](NC(=O)C2CCCOC2C)C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-10-13(7-4-8-22-10)15(18)17-14(16(19)20)11-5-3-6-12(9-11)21-2/h3,5-6,9-10,13-14H,4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t10?,13?,14-/m0/s1
InChIKeySCDLCJGNJJCZJW-DBRPNBKGSA-N
XLogP1.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
2-(cyclohexylamino)-2-(3-methoxyphenyl)acetic acid
CID 54892787
2-amino-N-[1-(3-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 64823175
2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 136552069
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
(2R,5S)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945502
5-[[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688768
(2S)-2-(3-methoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]acetic acid
CID 178099809
N-[1-(3-methoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55229579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid (CID 136583903) is (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid is COc1cccc([C@H](NC(=O)C2CCCOC2C)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid?
The InChIKey is SCDLCJGNJJCZJW-DBRPNBKGSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10-13(7-4-8-22-10)15(18)17-14(16(19)20)11-5-3-6-12(9-11)21-2/h3,5-6,9-10,13-14H,4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t10?,13?,14-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid?
(2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-2-[(2-methyloxane-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 136583903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).