2-[(1S)-1-aminobutyl]propanedioic acid

C7H13NO4 — CID 118535919

IUPAC2-[(1S)-1-aminobutyl]propanedioic acid
SMILESCCC[C@H](N)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-2-3-4(8)5(6(9)10)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyLDJQTVMSQNMXPJ-BYPYZUCNSA-N
MW175.18 g/mol
LogP-0.10
Rot. Bonds5

About 2-[(1S)-1-aminobutyl]propanedioic acid

2-[(1S)-1-aminobutyl]propanedioic acid (PubChem CID 118535919) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]propanedioic acid
PubChem CID118535919
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-[(1S)-1-aminobutyl]propanedioic acid
SMILESCCC[C@H](N)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-2-3-4(8)5(6(9)10)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyLDJQTVMSQNMXPJ-BYPYZUCNSA-N
XLogP-0.10
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
2-(1-aminobutyl)-3-methylbutanedioic acid
CID 88698723
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
2-pentan-2-ylpropanedioic acid
CID 11469359
dihydroxy(oxo)phosphanium;2-propylpropanedioic acid
CID 174636212
(4R,5R)-octane-4,5-diamine
CID 13138963
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]propanedioic acid?
The IUPAC name of 2-[(1S)-1-aminobutyl]propanedioic acid (CID 118535919) is 2-[(1S)-1-aminobutyl]propanedioic acid.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]propanedioic acid?
The canonical SMILES for 2-[(1S)-1-aminobutyl]propanedioic acid is CCC[C@H](N)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1S)-1-aminobutyl]propanedioic acid?
The InChIKey is LDJQTVMSQNMXPJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-3-4(8)5(6(9)10)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]propanedioic acid?
2-[(1S)-1-aminobutyl]propanedioic acid has a molecular weight of 175.18 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]propanedioic acid is sourced from PubChem (CID 118535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).