2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C23H34N4O7S — CID 18502467

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H34N4O7S/c1-3-13(2)19(24)22(32)27-17(12-35)21(31)26-16(11-14-7-5-4-6-8-14)20(30)25-15(23(33)34)9-10-18(28)29/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34)
InChIKeyBKPNCSCGFRVINV-UHFFFAOYSA-N
MW510.61 g/mol
LogP-0.06
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 18502467) has the molecular formula C23H34N4O7S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID18502467
Molecular FormulaC23H34N4O7S
Molecular Weight510.61 g/mol
Exact Mass510.21
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C23H34N4O7S/c1-3-13(2)19(24)22(32)27-17(12-35)21(31)26-16(11-14-7-5-4-6-8-14)20(30)25-15(23(33)34)9-10-18(28)29/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34)
InChIKeyBKPNCSCGFRVINV-UHFFFAOYSA-N
XLogP-0.06
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 5-0.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18296904
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18294073
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18750372
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18293671
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 15948600
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293782
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18500866
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18502481
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18296064
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22697866

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 18502467) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is BKPNCSCGFRVINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7S/c1-3-13(2)19(24)22(32)27-17(12-35)21(31)26-16(11-14-7-5-4-6-8-14)20(30)25-15(23(33)34)9-10-18(28)29/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 510.61 g/mol, XLogP of -0.06, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18502467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).