(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid

C13H25N3O3 — CID 61408461

IUPAC(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(C(=O)N[C@H](C(=O)O)C(C)C)C1CCNCC1
InChIInChI=1S/C13H25N3O3/c1-4-16(10-5-7-14-8-6-10)13(19)15-11(9(2)3)12(17)18/h9-11,14H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyKJQBDBNHRNBMNY-NSHDSACASA-N
MW271.36 g/mol
LogP0.88
Rot. Bonds5

About (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 61408461) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID61408461
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(C(=O)N[C@H](C(=O)O)C(C)C)C1CCNCC1
InChIInChI=1S/C13H25N3O3/c1-4-16(10-5-7-14-8-6-10)13(19)15-11(9(2)3)12(17)18/h9-11,14H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyKJQBDBNHRNBMNY-NSHDSACASA-N
XLogP0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 61408174
3-methyl-2-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 61407942
3-methyl-2-[[methyl(piperidin-4-yl)carbamoyl]amino]pentanoic acid
CID 61408349
2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61407947
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61408606
2-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 78974415
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 55009565
N-ethyl-2-methyl-N-piperidin-4-ylpropanamide
CID 23369986
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63954013
N-ethyl-3-methyl-N-piperidin-4-ylbutanamide
CID 60806063
(2R)-2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976157
2-[[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid (CID 61408461) is (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid is CCN(C(=O)N[C@H](C(=O)O)C(C)C)C1CCNCC1.
What is the InChIKey of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is KJQBDBNHRNBMNY-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-16(10-5-7-14-8-6-10)13(19)15-11(9(2)3)12(17)18/h9-11,14H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61408461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).