3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid

C7H10N2O3 — CID 64895666

IUPAC3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
SMILESC#CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C7H10N2O3/c1-2-3-9-7(12)5(8)4-6(10)11/h1,5H,3-4,8H2,(H,9,12)(H,10,11)
InChIKeyYJQCBGTUIUGRKA-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.46
Rot. Bonds4

About 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid

3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid (PubChem CID 64895666) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
PubChem CID64895666
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
SMILESC#CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C7H10N2O3/c1-2-3-9-7(12)5(8)4-6(10)11/h1,5H,3-4,8H2,(H,9,12)(H,10,11)
InChIKeyYJQCBGTUIUGRKA-UHFFFAOYSA-N
XLogP-1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
2,6-diamino-N-prop-2-ynylhexanamide
CID 118953139
(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid
CID 129381095
2-[(2-amino-3-carboxypropanoyl)amino]pent-4-ynoic acid;hydrochloride
CID 139211089
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid
CID 64896338
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
2-amino-3-methyl-N-prop-2-ynylbutanamide;carbamic acid
CID 174812403

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid (CID 64895666) is 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid is C#CCNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid?
The InChIKey is YJQCBGTUIUGRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-2-3-9-7(12)5(8)4-6(10)11/h1,5H,3-4,8H2,(H,9,12)(H,10,11).
What are the key properties of 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid?
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid has a molecular weight of 170.17 g/mol, XLogP of -1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid is sourced from PubChem (CID 64895666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).