(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid

C12H13NO6 — CID 66513431

IUPAC(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc([C@H](N)C(=O)O)c1
InChIInChI=1S/C12H13NO6/c1-18-11(16)7-3-6(9(13)10(14)15)4-8(5-7)12(17)19-2/h3-5,9H,13H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyPEWBSDUVCXNKQH-VIFPVBQESA-N
MW267.24 g/mol
LogP0.34
Rot. Bonds4

About (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid

(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid (PubChem CID 66513431) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid
PubChem CID66513431
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc([C@H](N)C(=O)O)c1
InChIInChI=1S/C12H13NO6/c1-18-11(16)7-3-6(9(13)10(14)15)4-8(5-7)12(17)19-2/h3-5,9H,13H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyPEWBSDUVCXNKQH-VIFPVBQESA-N
XLogP0.34
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(R)-amino(carboxy)methyl]benzene-1,3-dicarboxylic acid
CID 100919095
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
dimethyl 5-(2,2-diphenylacetyl)oxybenzene-1,3-dicarboxylate
CID 2463089
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
CID 66513184
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
(2R)-2-amino-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]acetic acid
CID 10542024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid (CID 66513431) is (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid is COC(=O)c1cc(C(=O)OC)cc([C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid?
The InChIKey is PEWBSDUVCXNKQH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO6/c1-18-11(16)7-3-6(9(13)10(14)15)4-8(5-7)12(17)19-2/h3-5,9H,13H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid?
(2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid has a molecular weight of 267.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3,5-bis(methoxycarbonyl)phenyl]acetic acid is sourced from PubChem (CID 66513431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).