(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid

C10H15N3O4 — CID 106232197

IUPAC(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(CC)NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-6(4-2)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-/m0/s1
InChIKeyWXXJIXNIFANTNM-MLWJPKLSSA-N
MW241.25 g/mol
LogP-0.97
Rot. Bonds6

About (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid (PubChem CID 106232197) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
PubChem CID106232197
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(CC)NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-3-6(4-2)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-/m0/s1
InChIKeyWXXJIXNIFANTNM-MLWJPKLSSA-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'}

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Related Compounds

2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 107829038
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid (CID 106232197) is (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid is C#CC(CC)NC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
The InChIKey is WXXJIXNIFANTNM-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-6(4-2)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-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-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 (2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106232197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).