2-(1-carboxybutylamino)-3-hydroxybutanedioic acid

C9H15NO7 — CID 144600064

IUPAC2-(1-carboxybutylamino)-3-hydroxybutanedioic acid
SMILESCCCC(NC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO7/c1-2-3-4(7(12)13)10-5(8(14)15)6(11)9(16)17/h4-6,10-11H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyNMDLDYLPURIJQC-UHFFFAOYSA-N
MW249.22 g/mol
LogP-1.27
Rot. Bonds8

About 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid

2-(1-carboxybutylamino)-3-hydroxybutanedioic acid (PubChem CID 144600064) has the molecular formula C9H15NO7 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(1-carboxybutylamino)-3-hydroxybutanedioic acid
PubChem CID144600064
Molecular FormulaC9H15NO7
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Name2-(1-carboxybutylamino)-3-hydroxybutanedioic acid
SMILESCCCC(NC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO7/c1-2-3-4(7(12)13)10-5(8(14)15)6(11)9(16)17/h4-6,10-11H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyNMDLDYLPURIJQC-UHFFFAOYSA-N
XLogP-1.27
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(methylamino)pentanoic acid
CID 15677248
CID 159174397
CID 159174397
2-(2-methylpentan-3-ylamino)pentanoic acid
CID 65055510
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-2-(iodoamino)pentanoic acid
CID 175707899
butane;2-(hydroxyamino)pentanoic acid
CID 90041467
(2R)-2-(oxidoamino)pentanoic acid
CID 141472977
(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
CID 170652608
2-(benzhydrylamino)pentanoic acid
CID 65055273
2-(4-methoxybutan-2-ylamino)pentanoic acid
CID 65055472
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid?
The IUPAC name of 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid (CID 144600064) is 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid?
The canonical SMILES for 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid is CCCC(NC(C(=O)O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid?
The InChIKey is NMDLDYLPURIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO7/c1-2-3-4(7(12)13)10-5(8(14)15)6(11)9(16)17/h4-6,10-11H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid?
2-(1-carboxybutylamino)-3-hydroxybutanedioic acid has a molecular weight of 249.22 g/mol, XLogP of -1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxybutylamino)-3-hydroxybutanedioic acid is sourced from PubChem (CID 144600064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).