4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid

C18H29N3O8 — CID 68766473

IUPAC4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESNCCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C5H9NO4.C4H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;6-3(5(9)10)1-2-4(7)8;5-3-1-2-4(6)7/h1-5,8H,6,10H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10);1-3,5H2,(H,6,7)/t8-;3-;/m00./s1
InChIKeyGPPXBCGKPKCZIE-NJVNFBHUSA-N
MW415.44 g/mol
LogP-0.29
Rot. Bonds10

About 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid

4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid (PubChem CID 68766473) has the molecular formula C18H29N3O8 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid.

Molecular Properties

Compound Name4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
PubChem CID68766473
Molecular FormulaC18H29N3O8
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESNCCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C5H9NO4.C4H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;6-3(5(9)10)1-2-4(7)8;5-3-1-2-4(6)7/h1-5,8H,6,10H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10);1-3,5H2,(H,6,7)/t8-;3-;/m00./s1
InChIKeyGPPXBCGKPKCZIE-NJVNFBHUSA-N
XLogP-0.29
TPSA227.26 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);(2S)-2-aminopentanedioic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid
CID 157074554
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
CID 174917493
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid?
The IUPAC name of 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid (CID 68766473) is 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid.
What is the SMILES notation for 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid?
The canonical SMILES for 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid is NCCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid?
The InChIKey is GPPXBCGKPKCZIE-NJVNFBHUSA-N. The full InChI is InChI=1S/C9H11NO2.C5H9NO4.C4H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;6-3(5(9)10)1-2-4(7)8;5-3-1-2-4(6)7/h1-5,8H,6,10H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10);1-3,5H2,(H,6,7)/t8-;3-;/m00./s1.
What are the key properties of 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid?
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid has a molecular weight of 415.44 g/mol, XLogP of -0.29, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid is sourced from PubChem (CID 68766473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).