(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid

C9H14N2O4 — CID 107840086

IUPAC(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid
SMILESC#CCCNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-5-10-9(15)11-6-4-7(12)8(13)14/h1,7,12H,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeyQQUTVGNEIWSWNO-ZETCQYMHSA-N
MW214.22 g/mol
LogP-0.86
Rot. Bonds6

About (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid

(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid (PubChem CID 107840086) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid
PubChem CID107840086
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid
SMILESC#CCCNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-5-10-9(15)11-6-4-7(12)8(13)14/h1,7,12H,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeyQQUTVGNEIWSWNO-ZETCQYMHSA-N
XLogP-0.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic 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

1,3-bis(but-3-ynyl)urea
CID 21388713
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
(2S)-4-[(2-amino-2-oxoethyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837805
4-(3,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841235
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936
(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841019
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
CID 107840685
(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
CID 107840944
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007416

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid (CID 107840086) is (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid is C#CCCNC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid?
The InChIKey is QQUTVGNEIWSWNO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-3-5-10-9(15)11-6-4-7(12)8(13)14/h1,7,12H,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m0/s1.
What are the key properties of (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid?
(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107840086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).