2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid

C16H25N3O7S — CID 126602038

IUPAC2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)O.NS(=O)(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C8H16N2O3.C8H9NO4S/c1-5(2)3-6(8(12)13)10-7(11)4-9;9-14(12,13)7(8(10)11)6-4-2-1-3-5-6/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13);1-5,7H,(H,10,11)(H2,9,12,13)
InChIKeyCHXGQUPCOVQKEU-UHFFFAOYSA-N
MW403.46 g/mol
LogP-0.34
Rot. Bonds8

About 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid

2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid (PubChem CID 126602038) has the molecular formula C16H25N3O7S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid
PubChem CID126602038
Molecular FormulaC16H25N3O7S
Molecular Weight403.46 g/mol
Exact Mass403.14
IUPAC Name2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)O.NS(=O)(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C8H16N2O3.C8H9NO4S/c1-5(2)3-6(8(12)13)10-7(11)4-9;9-14(12,13)7(8(10)11)6-4-2-1-3-5-6/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13);1-5,7H,(H,10,11)(H2,9,12,13)
InChIKeyCHXGQUPCOVQKEU-UHFFFAOYSA-N
XLogP-0.34
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 23182429
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18485806
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid (CID 126602038) is 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid is CC(C)CC(NC(=O)CN)C(=O)O.NS(=O)(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid?
The InChIKey is CHXGQUPCOVQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3.C8H9NO4S/c1-5(2)3-6(8(12)13)10-7(11)4-9;9-14(12,13)7(8(10)11)6-4-2-1-3-5-6/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13);1-5,7H,(H,10,11)(H2,9,12,13).
What are the key properties of 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid?
2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid has a molecular weight of 403.46 g/mol, XLogP of -0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;2-phenyl-2-sulfamoylacetic acid is sourced from PubChem (CID 126602038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).