(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide

C15H24N2OS — CID 22841627

IUPAC(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)[C@H](N)C(C)(C)SCc1ccccc1
InChIInChI=1S/C15H24N2OS/c1-11(2)17-14(18)13(16)15(3,4)19-10-12-8-6-5-7-9-12/h5-9,11,13H,10,16H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyQXKMENZZZCKDCX-ZDUSSCGKSA-N
MW280.44 g/mol
LogP2.55
Rot. Bonds6

About (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide

(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide (PubChem CID 22841627) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
PubChem CID22841627
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)[C@H](N)C(C)(C)SCc1ccccc1
InChIInChI=1S/C15H24N2OS/c1-11(2)17-14(18)13(16)15(3,4)19-10-12-8-6-5-7-9-12/h5-9,11,13H,10,16H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyQXKMENZZZCKDCX-ZDUSSCGKSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
ethylbenzene;2-methyl-N-propan-2-ylpropanamide
CID 139213515
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 119750973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide (CID 22841627) is (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide is CC(C)NC(=O)[C@H](N)C(C)(C)SCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is QXKMENZZZCKDCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-11(2)17-14(18)13(16)15(3,4)19-10-12-8-6-5-7-9-12/h5-9,11,13H,10,16H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide?
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 280.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 22841627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).