(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C14H24N2O3S — CID 106443409

IUPAC(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESC#CC(CC)(CC)NC(=O)CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-6-14(7-2,8-3)16-10(17)9-20-13(4,5)11(15)12(18)19/h1,11H,7-9,15H2,2-5H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyJJKUEZNSUKSGDC-NSHDSACASA-N
MW300.42 g/mol
LogP1.22
Rot. Bonds8

About (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443409) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106443409
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESC#CC(CC)(CC)NC(=O)CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-6-14(7-2,8-3)16-10(17)9-20-13(4,5)11(15)12(18)19/h1,11H,7-9,15H2,2-5H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyJJKUEZNSUKSGDC-NSHDSACASA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]sulfanylmethyl]butanoic acid
CID 118516612
3-[2-(3-Ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241079
2-Amino-3-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385530
2-Amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385532
2-Amino-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43385572
2-Amino-3-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43414232
2-Amino-4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 54933098
2-Amino-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 54933247
2-Amino-4-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 54933570
2-Amino-4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfanylbutanoic acid
CID 54933804
2-Amino-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 54933806
2-Amino-4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbutanoic acid
CID 54956855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106443409) is (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is C#CC(CC)(CC)NC(=O)CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is JJKUEZNSUKSGDC-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-6-14(7-2,8-3)16-10(17)9-20-13(4,5)11(15)12(18)19/h1,11H,7-9,15H2,2-5H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 300.42 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).