(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid

C13H16N2O5 — CID 24738911

IUPAC(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESNC1(C(=O)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)CC1
InChIInChI=1S/C13H16N2O5/c14-13(3-4-13)12(20)15-8(11(18)19)5-7-1-2-9(16)10(17)6-7/h1-2,6,8,16-17H,3-5,14H2,(H,15,20)(H,18,19)/t8-/m0/s1
InChIKeyICMGLEAZOUIFPG-QMMMGPOBSA-N
MW280.28 g/mol
LogP-0.30
Rot. Bonds5

About (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 24738911) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID24738911
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESNC1(C(=O)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)CC1
InChIInChI=1S/C13H16N2O5/c14-13(3-4-13)12(20)15-8(11(18)19)5-7-1-2-9(16)10(17)6-7/h1-2,6,8,16-17H,3-5,14H2,(H,15,20)(H,18,19)/t8-/m0/s1
InChIKeyICMGLEAZOUIFPG-QMMMGPOBSA-N
XLogP-0.30
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 24738911) is (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid is NC1(C(=O)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is ICMGLEAZOUIFPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-13(3-4-13)12(20)15-8(11(18)19)5-7-1-2-9(16)10(17)6-7/h1-2,6,8,16-17H,3-5,14H2,(H,15,20)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 24738911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).