4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C17H31N3O5S — CID 130469192

IUPAC4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)C
InChIInChI=1S/C17H31N3O5S/c1-4-9-26-11-13(20-14(21)5-6-16(23)24)17(25)19-8-7-18-15(22)10-12(2)3/h12-13H,4-11H2,1-3H3,(H,18,22)(H,19,25)(H,20,21)(H,23,24)/t13-/m0/s1
InChIKeyKCYFDYVWYRFNHP-ZDUSSCGKSA-N
MW389.52 g/mol
LogP0.76
Rot. Bonds14

About 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 130469192) has the molecular formula C17H31N3O5S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID130469192
Molecular FormulaC17H31N3O5S
Molecular Weight389.52 g/mol
Exact Mass389.20
IUPAC Name4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)C
InChIInChI=1S/C17H31N3O5S/c1-4-9-26-11-13(20-14(21)5-6-16(23)24)17(25)19-8-7-18-15(22)10-12(2)3/h12-13H,4-11H2,1-3H3,(H,18,22)(H,19,25)(H,20,21)(H,23,24)/t13-/m0/s1
InChIKeyKCYFDYVWYRFNHP-ZDUSSCGKSA-N
XLogP0.76
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Methionylasparagine
CID 333467
Valyl-Methionine
CID 6993039
Alitame anhydrous
CID 13362146
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154
Val-Met
CID 292427
Asn-Met
CID 18218183
Asp-Met
CID 21488123
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-butyrylamino]-3-methyl-butyrylamino}-4-methylsulfanyl-butyric acid
CID 44382494
L-alpha-aspartyl-L-methionine
CID 9856584
(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)-4-(methylthio)butanamido)-4-oxobutanoic acid
CID 46882207

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 130469192) is 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CCCSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)C.
What is the InChIKey of 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KCYFDYVWYRFNHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31N3O5S/c1-4-9-26-11-13(20-14(21)5-6-16(23)24)17(25)19-8-7-18-15(22)10-12(2)3/h12-13H,4-11H2,1-3H3,(H,18,22)(H,19,25)(H,20,21)(H,23,24)/t13-/m0/s1.
What are the key properties of 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 389.52 g/mol, XLogP of 0.76, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130469192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).