4-(prop-2-ynylcarbamoylamino)butanoic acid

C8H12N2O3 — CID 61192126

IUPAC4-(prop-2-ynylcarbamoylamino)butanoic acid
SMILESC#CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C8H12N2O3/c1-2-5-9-8(13)10-6-3-4-7(11)12/h1H,3-6H2,(H,11,12)(H2,9,10,13)
InChIKeyKVWTUEJZJPGCDB-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.22
Rot. Bonds5

About 4-(prop-2-ynylcarbamoylamino)butanoic acid

4-(prop-2-ynylcarbamoylamino)butanoic acid (PubChem CID 61192126) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-(prop-2-ynylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(prop-2-ynylcarbamoylamino)butanoic acid
PubChem CID61192126
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name4-(prop-2-ynylcarbamoylamino)butanoic acid
SMILESC#CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C8H12N2O3/c1-2-5-9-8(13)10-6-3-4-7(11)12/h1H,3-6H2,(H,11,12)(H2,9,10,13)
InChIKeyKVWTUEJZJPGCDB-UHFFFAOYSA-N
XLogP-0.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(prop-2-ynylcarbamoylamino)butanoic 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

1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
1-butyl-3-prop-2-ynylurea
CID 14344956
4,4-dimethyl-6-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 65285527
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
CID 129322553
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-ynylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(prop-2-ynylcarbamoylamino)butanoic acid (CID 61192126) is 4-(prop-2-ynylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(prop-2-ynylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(prop-2-ynylcarbamoylamino)butanoic acid is C#CCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(prop-2-ynylcarbamoylamino)butanoic acid?
The InChIKey is KVWTUEJZJPGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-5-9-8(13)10-6-3-4-7(11)12/h1H,3-6H2,(H,11,12)(H2,9,10,13).
What are the key properties of 4-(prop-2-ynylcarbamoylamino)butanoic acid?
4-(prop-2-ynylcarbamoylamino)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61192126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).