(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

C21H23NO7 — CID 70138157

IUPAC(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C21H23NO7/c1-28-16-4-3-5-17(29-2)19(16)20(25)22-15(21(26)27)12-14-8-6-13(7-9-14)10-11-18(23)24/h3-9,15H,10-12H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t15-/m0/s1
InChIKeyANCBUKOCVORLQO-HNNXBMFYSA-N
MW401.42 g/mol
LogP2.15
Rot. Bonds10

About (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 70138157) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
PubChem CID70138157
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C21H23NO7/c1-28-16-4-3-5-17(29-2)19(16)20(25)22-15(21(26)27)12-14-8-6-13(7-9-14)10-11-18(23)24/h3-9,15H,10-12H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t15-/m0/s1
InChIKeyANCBUKOCVORLQO-HNNXBMFYSA-N
XLogP2.15
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
CID 54148584
ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57077994
(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70123719
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (CID 70138157) is (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CCC(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?
The InChIKey is ANCBUKOCVORLQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-28-16-4-3-5-17(29-2)19(16)20(25)22-15(21(26)27)12-14-8-6-13(7-9-14)10-11-18(23)24/h3-9,15H,10-12H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 70138157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).