2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid

C21H31N3O5S — CID 87060420

IUPAC2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid
SMILESCSCCC(N)C(=O)N(C(=O)C(N)CC(C)C)C(Cc1ccccc1C=O)C(=O)O
InChIInChI=1S/C21H31N3O5S/c1-13(2)10-17(23)20(27)24(19(26)16(22)8-9-30-3)18(21(28)29)11-14-6-4-5-7-15(14)12-25/h4-7,12-13,16-18H,8-11,22-23H2,1-3H3,(H,28,29)
InChIKeyRFLWWSOAHFDEQF-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.30
Rot. Bonds12

About 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid

2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid (PubChem CID 87060420) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid
PubChem CID87060420
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid
SMILESCSCCC(N)C(=O)N(C(=O)C(N)CC(C)C)C(Cc1ccccc1C=O)C(=O)O
InChIInChI=1S/C21H31N3O5S/c1-13(2)10-17(23)20(27)24(19(26)16(22)8-9-30-3)18(21(28)29)11-14-6-4-5-7-15(14)12-25/h4-7,12-13,16-18H,8-11,22-23H2,1-3H3,(H,28,29)
InChIKeyRFLWWSOAHFDEQF-UHFFFAOYSA-N
XLogP1.30
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 126508886
2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
CID 174282450
2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 70541814
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 67548449
2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid
CID 175113876
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
(2R)-2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 104908627
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-naphthalen-1-ylpropanoic acid
CID 161034514
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid (CID 87060420) is 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid is CSCCC(N)C(=O)N(C(=O)C(N)CC(C)C)C(Cc1ccccc1C=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid?
The InChIKey is RFLWWSOAHFDEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-13(2)10-17(23)20(27)24(19(26)16(22)8-9-30-3)18(21(28)29)11-14-6-4-5-7-15(14)12-25/h4-7,12-13,16-18H,8-11,22-23H2,1-3H3,(H,28,29).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid?
2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid has a molecular weight of 437.56 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(2-formylphenyl)propanoic acid is sourced from PubChem (CID 87060420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).