(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid

C23H47N5O14 — CID 173152121

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C6H13NO2.C5H9NO4.C5H11NO2.C4H7NO4.C3H7NO2/c1-4(2)3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t5-;3-;4-;2*2-/m00000/s1
InChIKeyUKRCRNVORQZJON-CMUINRRMSA-N
MW617.65 g/mol
LogP-1.95
Rot. Bonds13

About (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid (PubChem CID 173152121) has the molecular formula C23H47N5O14 and a molecular weight of 617.65 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
PubChem CID173152121
Molecular FormulaC23H47N5O14
Molecular Weight617.65 g/mol
Exact Mass617.31
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C6H13NO2.C5H9NO4.C5H11NO2.C4H7NO4.C3H7NO2/c1-4(2)3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t5-;3-;4-;2*2-/m00000/s1
InChIKeyUKRCRNVORQZJON-CMUINRRMSA-N
XLogP-1.95
TPSA391.20 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 5-1.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid with MolForge

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Related Compounds

2-aminobutanedioic acid;2-aminopentanedioic acid;2-aminopropanoic acid
CID 175609716
tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 23551203
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-aminopentanedioic acid
CID 22856238
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 173198140
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 57354298
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
2-amino-4-methylpentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 22633836
2-amino-3-methylbutanedioic acid;2-aminopentanedioic acid
CID 122610243
(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid
CID 173370164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid (CID 173152121) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid is CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid?
The InChIKey is UKRCRNVORQZJON-CMUINRRMSA-N. The full InChI is InChI=1S/C6H13NO2.C5H9NO4.C5H11NO2.C4H7NO4.C3H7NO2/c1-4(2)3-5(7)6(8)9;6-3(5(9)10)1-2-4(7)8;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h4-5H,3,7H2,1-2H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t5-;3-;4-;2*2-/m00000/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid has a molecular weight of 617.65 g/mol, XLogP of -1.95, 13 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid is sourced from PubChem (CID 173152121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).