(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid

C16H25NO2S — CID 10827727

IUPAC(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCCSCc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO2S/c1-3-13(2)15(16(18)19)17-10-7-11-20-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17H,3,7,10-12H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyJDNVGGLETZCCAM-ZFWWWQNUSA-N
MW295.45 g/mol
LogP3.40
Rot. Bonds10

About (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid

(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid (PubChem CID 10827727) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
PubChem CID10827727
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCCSCc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO2S/c1-3-13(2)15(16(18)19)17-10-7-11-20-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17H,3,7,10-12H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyJDNVGGLETZCCAM-ZFWWWQNUSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol
CID 125480523
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
CID 122100242
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
4-benzylsulfanylbutanoic acid
CID 22388924

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid (CID 10827727) is (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NCCCSCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid?
The InChIKey is JDNVGGLETZCCAM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-13(2)15(16(18)19)17-10-7-11-20-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17H,3,7,10-12H2,1-2H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid has a molecular weight of 295.45 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid is sourced from PubChem (CID 10827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).