2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

C12H17N3O5 — CID 61403134

IUPAC2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESNCCNC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-3-4-14-12(20)15-8(11(18)19)5-7-1-2-9(16)10(17)6-7/h1-2,6,8,16-17H,3-5,13H2,(H,18,19)(H2,14,15,20)
InChIKeySOQDPSSMGMDZNL-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.65
Rot. Bonds6

About 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 61403134) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID61403134
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESNCCNC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-3-4-14-12(20)15-8(11(18)19)5-7-1-2-9(16)10(17)6-7/h1-2,6,8,16-17H,3-5,13H2,(H,18,19)(H2,14,15,20)
InChIKeySOQDPSSMGMDZNL-UHFFFAOYSA-N
XLogP-0.65
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 104861187
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
(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
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (CID 61403134) is 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is NCCNC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is SOQDPSSMGMDZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-3-4-14-12(20)15-8(11(18)19)5-7-1-2-9(16)10(17)6-7/h1-2,6,8,16-17H,3-5,13H2,(H,18,19)(H2,14,15,20).
What are the key properties of 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.65, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 61403134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).