(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid

C14H25N3O5S — CID 160834902

IUPAC(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCCC(=O)CCC(N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C14H25N3O5S/c1-3-4-9(18)5-6-10(15)13(20)16-8(2)12(19)17-11(7-23)14(21)22/h8,10-11,23H,3-7,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t8-,10?,11-/m0/s1
InChIKeyVYCAGEAWALDGHV-ZWTOGROKSA-N
MW347.44 g/mol
LogP-0.53
Rot. Bonds11

About (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 160834902) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID160834902
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Name(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCCC(=O)CCC(N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C14H25N3O5S/c1-3-4-9(18)5-6-10(15)13(20)16-8(2)12(19)17-11(7-23)14(21)22/h8,10-11,23H,3-7,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t8-,10?,11-/m0/s1
InChIKeyVYCAGEAWALDGHV-ZWTOGROKSA-N
XLogP-0.53
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[2-[(2-amino-5-oxooctanoyl)amino]propanoylamino]butanoic acid
CID 159332078
(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid;carbon dioxide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 160834901
4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18477969
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18478375
2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18254609
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18481559
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 22700813
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18478381
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18218972
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 25195595
5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 22702543

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 160834902) is (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid is CCCC(=O)CCC(N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is VYCAGEAWALDGHV-ZWTOGROKSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-3-4-9(18)5-6-10(15)13(20)16-8(2)12(19)17-11(7-23)14(21)22/h8,10-11,23H,3-7,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t8-,10?,11-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 347.44 g/mol, XLogP of -0.53, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 160834902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).