1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid

C17H24N2O5 — CID 126450530

IUPAC1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCOc1ccc([C@H](N)CC(=O)NC2(C(=O)O)CCCC2)cc1OC
InChIInChI=1S/C17H24N2O5/c1-23-13-6-5-11(9-14(13)24-2)12(18)10-15(20)19-17(16(21)22)7-3-4-8-17/h5-6,9,12H,3-4,7-8,10,18H2,1-2H3,(H,19,20)(H,21,22)/t12-/m1/s1
InChIKeyCYTCCWZYRBZQBG-GFCCVEGCSA-N
MW336.39 g/mol
LogP1.61
Rot. Bonds7

About 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid

1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 126450530) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID126450530
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCOc1ccc([C@H](N)CC(=O)NC2(C(=O)O)CCCC2)cc1OC
InChIInChI=1S/C17H24N2O5/c1-23-13-6-5-11(9-14(13)24-2)12(18)10-15(20)19-17(16(21)22)7-3-4-8-17/h5-6,9,12H,3-4,7-8,10,18H2,1-2H3,(H,19,20)(H,21,22)/t12-/m1/s1
InChIKeyCYTCCWZYRBZQBG-GFCCVEGCSA-N
XLogP1.61
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
1-[1-(3,4-dimethoxyphenyl)ethylcarbamoylamino]cyclopentane-1-carboxamide
CID 122571672
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
CID 116938376
1-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120666403
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
1-[[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]methyl]cyclohexan-1-ol
CID 79004884
1-[2-(4-methoxyphenyl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120684629
1-[(3-ethyl-4-methylpentanoyl)amino]cyclopentane-1-carboxylic acid
CID 119176447

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid (CID 126450530) is 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid is COc1ccc([C@H](N)CC(=O)NC2(C(=O)O)CCCC2)cc1OC.
What is the InChIKey of 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is CYTCCWZYRBZQBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-23-13-6-5-11(9-14(13)24-2)12(18)10-15(20)19-17(16(21)22)7-3-4-8-17/h5-6,9,12H,3-4,7-8,10,18H2,1-2H3,(H,19,20)(H,21,22)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid?
1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 126450530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).