(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide

C16H24N2OS — CID 104984623

IUPAC(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCC1CCCCS1
InChIInChI=1S/C16H24N2OS/c17-15(10-9-13-6-2-1-3-7-13)16(19)18-12-14-8-4-5-11-20-14/h1-3,6-7,14-15H,4-5,8-12,17H2,(H,18,19)/t14?,15-/m0/s1
InChIKeyDMQWTCNTRGZSCU-LOACHALJSA-N
MW292.45 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide

(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide (PubChem CID 104984623) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
PubChem CID104984623
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCC1CCCCS1
InChIInChI=1S/C16H24N2OS/c17-15(10-9-13-6-2-1-3-7-13)16(19)18-12-14-8-4-5-11-20-14/h1-3,6-7,14-15H,4-5,8-12,17H2,(H,18,19)/t14?,15-/m0/s1
InChIKeyDMQWTCNTRGZSCU-LOACHALJSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
CID 107032830
2-amino-N-[(4-hydroxycyclohexyl)methyl]-4-phenylbutanamide
CID 106135501
(2S)-2-amino-4-phenyl-N-(thian-3-yl)butanamide
CID 104984848
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide
CID 103797022
(2R)-2-amino-4-methylsulfanyl-N-(thiolan-2-ylmethyl)butanamide
CID 104908776
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119326352
2-benzyl-1-(thian-2-ylmethyl)guanidine
CID 130166828
benzyl N-[3-(thian-2-ylmethylamino)cyclobutyl]carbamate
CID 103393578
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
(2S)-2-amino-3-(1H-indol-3-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 80583421
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-2-amino-N-(2-hydroxycycloheptyl)-4-phenylbutanamide
CID 104984765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide (CID 104984623) is (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide is N[C@@H](CCc1ccccc1)C(=O)NCC1CCCCS1.
What is the InChIKey of (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide?
The InChIKey is DMQWTCNTRGZSCU-LOACHALJSA-N. The full InChI is InChI=1S/C16H24N2OS/c17-15(10-9-13-6-2-1-3-7-13)16(19)18-12-14-8-4-5-11-20-14/h1-3,6-7,14-15H,4-5,8-12,17H2,(H,18,19)/t14?,15-/m0/s1.
What are the key properties of (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide?
(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide has a molecular weight of 292.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide is sourced from PubChem (CID 104984623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).