(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid

C10H15N3O4 — CID 107829038

IUPAC(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
SMILESC#CCC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-4-6(2)12-10(17)13-7(9(15)16)5-8(11)14/h1,6-7H,4-5H2,2H3,(H2,11,14)(H,15,16)(H2,12,13,17)/t6?,7-/m1/s1
InChIKeyKGWBFYHPMDTKLU-COBSHVIPSA-N
MW241.25 g/mol
LogP-0.97
Rot. Bonds6

About (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid

(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid (PubChem CID 107829038) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
PubChem CID107829038
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
SMILESC#CCC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-4-6(2)12-10(17)13-7(9(15)16)5-8(11)14/h1,6-7H,4-5H2,2H3,(H2,11,14)(H,15,16)(H2,12,13,17)/t6?,7-/m1/s1
InChIKeyKGWBFYHPMDTKLU-COBSHVIPSA-N
XLogP-0.97
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)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

(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107827459
(2R)-4-amino-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107826942
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
(2R)-4-amino-2-[1-(diethylamino)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107827361
(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 104864351
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S)-4-amino-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 55230557
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid (CID 107829038) is (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid is C#CCC(C)NC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
The InChIKey is KGWBFYHPMDTKLU-COBSHVIPSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-4-6(2)12-10(17)13-7(9(15)16)5-8(11)14/h1,6-7H,4-5H2,2H3,(H2,11,14)(H,15,16)(H2,12,13,17)/t6?,7-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107829038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).