(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid

C15H19NO7 — CID 59075740

IUPAC(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)C(=O)O
InChIInChI=1S/C15H19NO7/c1-16-11(14(18)19)7-9-4-5-12(23-8-13(17)21-2)10(6-9)15(20)22-3/h4-6,11,16H,7-8H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyHQQDQTCDDBPHGJ-NSHDSACASA-N
MW325.32 g/mol
LogP0.24
Rot. Bonds8

About (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid

(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid (PubChem CID 59075740) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
PubChem CID59075740
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)C(=O)O
InChIInChI=1S/C15H19NO7/c1-16-11(14(18)19)7-9-4-5-12(23-8-13(17)21-2)10(6-9)15(20)22-3/h4-6,11,16H,7-8H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyHQQDQTCDDBPHGJ-NSHDSACASA-N
XLogP0.24
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
CID 160922251
methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate
CID 58463743
(2S)-3-[4-[hydroxy(methylamino)methyl]-3-methoxyphenyl]-2-(methylamino)propanoic acid
CID 154936513
3-[3,4-bis(2-ethoxy-2-oxoethoxy)phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 22951667
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
CID 162679070
ethyl 5-[(2S)-2-acetamido-3-[ethyl(methyl)amino]-3-oxopropyl]-2-(2-ethoxy-2-oxoethoxy)benzoate
CID 59897166
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid (CID 59075740) is (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(OCC(=O)OC)c(C(=O)OC)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid?
The InChIKey is HQQDQTCDDBPHGJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO7/c1-16-11(14(18)19)7-9-4-5-12(23-8-13(17)21-2)10(6-9)15(20)22-3/h4-6,11,16H,7-8H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 59075740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).