(2S)-2-(3-deuteriopropylamino)pentanedioic acid

C8H15NO4 — CID 141245026

IUPAC(2S)-2-(3-deuteriopropylamino)pentanedioic acid
SMILES[2H]CCCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1/i1D
InChIKeyYMOYQSJBJFKEGV-LWZZHGBJSA-N
MW190.22 g/mol
LogP0.30
Rot. Bonds8

About (2S)-2-(3-deuteriopropylamino)pentanedioic acid

(2S)-2-(3-deuteriopropylamino)pentanedioic acid (PubChem CID 141245026) has the molecular formula C8H15NO4 and a molecular weight of 190.22 g/mol. Its IUPAC name is (2S)-2-(3-deuteriopropylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-deuteriopropylamino)pentanedioic acid
PubChem CID141245026
Molecular FormulaC8H15NO4
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name(2S)-2-(3-deuteriopropylamino)pentanedioic acid
SMILES[2H]CCCN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1/i1D
InChIKeyYMOYQSJBJFKEGV-LWZZHGBJSA-N
XLogP0.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
2-(2-cyanoethylamino)pentanedioic acid
CID 23424376
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
2-(2-sulfoethylamino)pentanedioic acid
CID 18425093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-deuteriopropylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-deuteriopropylamino)pentanedioic acid (CID 141245026) is (2S)-2-(3-deuteriopropylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-deuteriopropylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-deuteriopropylamino)pentanedioic acid is [2H]CCCN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-deuteriopropylamino)pentanedioic acid?
The InChIKey is YMOYQSJBJFKEGV-LWZZHGBJSA-N. The full InChI is InChI=1S/C8H15NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1/i1D.
What are the key properties of (2S)-2-(3-deuteriopropylamino)pentanedioic acid?
(2S)-2-(3-deuteriopropylamino)pentanedioic acid has a molecular weight of 190.22 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-deuteriopropylamino)pentanedioic acid is sourced from PubChem (CID 141245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).