(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid

C13H16N2O3 — CID 103930588

IUPAC(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(11(16)17)15-12(18)13(6-7-13)9-2-4-10(14)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyIOFCNGYZXFAFDU-QMMMGPOBSA-N
MW248.28 g/mol
LogP0.89
Rot. Bonds4

About (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid

(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 103930588) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
PubChem CID103930588
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(11(16)17)15-12(18)13(6-7-13)9-2-4-10(14)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyIOFCNGYZXFAFDU-QMMMGPOBSA-N
XLogP0.89
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 54432657
(2R)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930596
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930585
(2R)-2-[[1-(4-propan-2-ylphenyl)cyclopentanecarbonyl]amino]propanoic acid
CID 119369696
1-(4-aminophenyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 103109008
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107824796
2-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 43355416
(2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]propanoic acid
CID 119243849
1-(4-aminophenyl)-N-(3-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 112558324
1-(4-aminophenyl)-N-(1,1-dimethoxypropan-2-yl)cyclopropane-1-carboxamide
CID 115913719
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
CID 115913879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid (CID 103930588) is (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid is C[C@H](NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is IOFCNGYZXFAFDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(11(16)17)15-12(18)13(6-7-13)9-2-4-10(14)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid?
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 103930588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).