2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid

C9H14N2O3 — CID 65217556

IUPAC2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
SMILESC#CCNC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-10-9(14)11-6-7(4-2)8(12)13/h1,7H,4-6H2,2H3,(H,12,13)(H2,10,11,14)
InChIKeyDINWWJURZZXJFP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.03
Rot. Bonds5

About 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid

2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid (PubChem CID 65217556) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
PubChem CID65217556
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
SMILESC#CCNC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-10-9(14)11-6-7(4-2)8(12)13/h1,7H,4-6H2,2H3,(H,12,13)(H2,10,11,14)
InChIKeyDINWWJURZZXJFP-UHFFFAOYSA-N
XLogP0.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
CID 79270508
1-(2-methylpropyl)-3-prop-2-ynylurea
CID 130662493
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
CID 114169813
1-(2,2-difluoroethyl)-3-prop-2-ynylurea
CID 126992022
2-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]butanoic acid
CID 65222904
2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
CID 114159413
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
CID 83114358
2-[(2-aminobutanoylamino)methyl]butanoic acid
CID 65224441
2-[(2-methylpentan-3-ylcarbamoylamino)methyl]butanoic acid
CID 65223057

Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid (CID 65217556) is 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid is C#CCNC(=O)NCC(CC)C(=O)O.
What is the InChIKey of 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid?
The InChIKey is DINWWJURZZXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-10-9(14)11-6-7(4-2)8(12)13/h1,7H,4-6H2,2H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid?
2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65217556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).