(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C17H24N2O3S — CID 118773170

IUPAC(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O3S/c1-23-11-9-14(17(21)22)18-16(20)15-8-5-10-19(15)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyUQUBVGSJEOZNSG-GJZGRUSLSA-N
MW336.46 g/mol
LogP1.97
Rot. Bonds8

About (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 118773170) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID118773170
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O3S/c1-23-11-9-14(17(21)22)18-16(20)15-8-5-10-19(15)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyUQUBVGSJEOZNSG-GJZGRUSLSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 110837384
(2S)-5-amino-2-[(1-benzylazetidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 167753585
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024
2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19100579
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 53492999
methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58591987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 118773170) is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UQUBVGSJEOZNSG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23-11-9-14(17(21)22)18-16(20)15-8-5-10-19(15)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,20)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 336.46 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 118773170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).