(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid

C14H27N3O6S — CID 146381943

IUPAC(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
SMILESCCCCCCCS(=O)(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H27N3O6S/c1-3-4-5-6-7-8-24(22,23)17-11(9-12(15)18)13(19)16-10(2)14(20)21/h10-11,17H,3-9H2,1-2H3,(H2,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyFWSNDAVGSSYKDI-WDEREUQCSA-N
MW365.45 g/mol
LogP-0.29
Rot. Bonds13

About (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 146381943) has the molecular formula C14H27N3O6S and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID146381943
Molecular FormulaC14H27N3O6S
Molecular Weight365.45 g/mol
Exact Mass365.16
IUPAC Name(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
SMILESCCCCCCCS(=O)(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H27N3O6S/c1-3-4-5-6-7-8-24(22,23)17-11(9-12(15)18)13(19)16-10(2)14(20)21/h10-11,17H,3-9H2,1-2H3,(H2,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyFWSNDAVGSSYKDI-WDEREUQCSA-N
XLogP-0.29
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid
CID 146381931
2-[[4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 146381944
methyl 4-amino-2-(butylsulfonylamino)-4-oxobutanoate
CID 57264871
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
CID 22878838
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid
CID 119942919
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 22652915
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 10170193
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid (CID 146381943) is (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid is CCCCCCCS(=O)(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is FWSNDAVGSSYKDI-WDEREUQCSA-N. The full InChI is InChI=1S/C14H27N3O6S/c1-3-4-5-6-7-8-24(22,23)17-11(9-12(15)18)13(19)16-10(2)14(20)21/h10-11,17H,3-9H2,1-2H3,(H2,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 365.45 g/mol, XLogP of -0.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 146381943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).