(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid

C18H27N3O3 — CID 945258

IUPAC(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C18H27N3O3/c1-13(2)16(17(22)23)20-18(24)19-15-8-10-21(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1
InChIKeyWEMWRUWLBLFBAD-INIZCTEOSA-N
MW333.43 g/mol
LogP2.06
Rot. Bonds6

About (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 945258) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID945258
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C18H27N3O3/c1-13(2)16(17(22)23)20-18(24)19-15-8-10-21(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1
InChIKeyWEMWRUWLBLFBAD-INIZCTEOSA-N
XLogP2.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
CID 5192686
methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
CID 7529321
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
1-(1-benzylpiperidin-4-yl)-3-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]urea
CID 51726136
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea
CID 22905498
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 17471908
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759
4-amino-N-(1-benzylpiperidin-4-yl)-2-methylbutanamide
CID 80541388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid (CID 945258) is (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WEMWRUWLBLFBAD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)16(17(22)23)20-18(24)19-15-8-10-21(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 945258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).