methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate

C19H29N3O3S — CID 664355

IUPACmethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-25-18(23)17(10-13-26-2)21-19(24)20-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyUZCPOCCEVHSWAO-KRWDZBQOSA-N
MW379.53 g/mol
LogP2.24
Rot. Bonds8

About methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 664355) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID664355
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Namemethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-25-18(23)17(10-13-26-2)21-19(24)20-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyUZCPOCCEVHSWAO-KRWDZBQOSA-N
XLogP2.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate (CID 664355) is methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is UZCPOCCEVHSWAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-25-18(23)17(10-13-26-2)21-19(24)20-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H2,20,21,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 379.53 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 664355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).