2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid

C13H17N3O4 — CID 110490983

IUPAC2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNc1cccc(C2(NC(=O)NC(CO)C(=O)O)CC2)c1
InChIInChI=1S/C13H17N3O4/c14-9-3-1-2-8(6-9)13(4-5-13)16-12(20)15-10(7-17)11(18)19/h1-3,6,10,17H,4-5,7,14H2,(H,18,19)(H2,15,16,20)
InChIKeyJQCZJKGVUKRRRR-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.00
Rot. Bonds5

About 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid

2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 110490983) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID110490983
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESNc1cccc(C2(NC(=O)NC(CO)C(=O)O)CC2)c1
InChIInChI=1S/C13H17N3O4/c14-9-3-1-2-8(6-9)13(4-5-13)16-12(20)15-10(7-17)11(18)19/h1-3,6,10,17H,4-5,7,14H2,(H,18,19)(H2,15,16,20)
InChIKeyJQCZJKGVUKRRRR-UHFFFAOYSA-N
XLogP0.00
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-aminophenyl)cyclopropyl]-3-propan-2-ylurea
CID 110490986
1-[1-(3-aminophenyl)cyclopropyl]-3-phenylurea
CID 110491033
2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 110491055
1-[1-(3-aminophenyl)cyclopropyl]-3-cyclopropylurea
CID 110490977
1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea
CID 110491014
N-[3-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]propyl]formamide
CID 110491003
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
1-[1-(3-chlorophenyl)cyclopropyl]-3-ethylurea
CID 110490719
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
(2R)-3-hydroxy-2-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 80757359

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid (CID 110490983) is 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid is Nc1cccc(C2(NC(=O)NC(CO)C(=O)O)CC2)c1.
What is the InChIKey of 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is JQCZJKGVUKRRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-3-1-2-8(6-9)13(4-5-13)16-12(20)15-10(7-17)11(18)19/h1-3,6,10,17H,4-5,7,14H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid?
2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.00, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 110490983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).