3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone

C25H31N3O7S — CID 162130422

IUPAC3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)[C@H](N)C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1
InChIInChI=1S/C17H24N2O4S.C8H7NO3/c1-11(2)16(18)17(23)19-13(8-15(21)22)14(20)10-24-9-12-6-4-3-5-7-12;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,19,23)(H,21,22);2-5H,1H3/t13?,16-;/m0./s1
InChIKeyZIOYASPNNYMWHY-GPPWNDLUSA-N
MW517.60 g/mol
LogP3.23
Rot. Bonds12

About 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone

3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone (PubChem CID 162130422) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone
PubChem CID162130422
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)[C@H](N)C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1
InChIInChI=1S/C17H24N2O4S.C8H7NO3/c1-11(2)16(18)17(23)19-13(8-15(21)22)14(20)10-24-9-12-6-4-3-5-7-12;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,19,23)(H,21,22);2-5H,1H3/t13?,16-;/m0./s1
InChIKeyZIOYASPNNYMWHY-GPPWNDLUSA-N
XLogP3.23
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone (CID 162130422) is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone is CC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)[C@H](N)C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone?
The InChIKey is ZIOYASPNNYMWHY-GPPWNDLUSA-N. The full InChI is InChI=1S/C17H24N2O4S.C8H7NO3/c1-11(2)16(18)17(23)19-13(8-15(21)22)14(20)10-24-9-12-6-4-3-5-7-12;1-6(10)7-2-4-8(5-3-7)9(11)12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,19,23)(H,21,22);2-5H,1H3/t13?,16-;/m0./s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone?
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone has a molecular weight of 517.60 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 162130422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).