(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H25N3O3S — CID 61408606

IUPAC(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C(=O)N[C@@H](CCSC)C(=O)O)C1CCNCC1
InChIInChI=1S/C13H25N3O3S/c1-3-16(10-4-7-14-8-5-10)13(19)15-11(12(17)18)6-9-20-2/h10-11,14H,3-9H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyDDVOSQFRIWPVJH-NSHDSACASA-N
MW303.43 g/mol
LogP0.98
Rot. Bonds7

About (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61408606) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61408606
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(C(=O)N[C@@H](CCSC)C(=O)O)C1CCNCC1
InChIInChI=1S/C13H25N3O3S/c1-3-16(10-4-7-14-8-5-10)13(19)15-11(12(17)18)6-9-20-2/h10-11,14H,3-9H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyDDVOSQFRIWPVJH-NSHDSACASA-N
XLogP0.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61407947
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
2-[[cyclopropyl(ethyl)carbamoyl]amino]pentanoic acid
CID 61196558
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 61408461
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[[cyclopentyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 61227565
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
4-hydroxy-2-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61408256
5-amino-2-[[methyl(piperidin-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 61408490
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61408606) is (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(C(=O)N[C@@H](CCSC)C(=O)O)C1CCNCC1.
What is the InChIKey of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DDVOSQFRIWPVJH-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-3-16(10-4-7-14-8-5-10)13(19)15-11(12(17)18)6-9-20-2/h10-11,14H,3-9H2,1-2H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.43 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61408606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).