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

C8H15NO5 — CID 87223062

IUPAC(2S)-2-(3-hydroxypropylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NCCCO)C(=O)O
InChIInChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyHOBOGZQONXNZHH-LURJTMIESA-N
MW205.21 g/mol
LogP-0.72
Rot. Bonds8

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

(2S)-2-(3-hydroxypropylamino)pentanedioic acid (PubChem CID 87223062) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropylamino)pentanedioic acid
PubChem CID87223062
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(2S)-2-(3-hydroxypropylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NCCCO)C(=O)O
InChIInChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyHOBOGZQONXNZHH-LURJTMIESA-N
XLogP-0.72
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
CID 21134302
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
CID 175197750
2-(4-carboxyhexylamino)pentanedioic acid
CID 160711240
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(3-deuteriopropylamino)pentanedioic acid
CID 141245026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxypropylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-hydroxypropylamino)pentanedioic acid (CID 87223062) is (2S)-2-(3-hydroxypropylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-hydroxypropylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-hydroxypropylamino)pentanedioic acid is O=C(O)CC[C@H](NCCCO)C(=O)O.
What is the InChIKey of (2S)-2-(3-hydroxypropylamino)pentanedioic acid?
The InChIKey is HOBOGZQONXNZHH-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(3-hydroxypropylamino)pentanedioic acid?
(2S)-2-(3-hydroxypropylamino)pentanedioic acid has a molecular weight of 205.21 g/mol, XLogP of -0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxypropylamino)pentanedioic acid is sourced from PubChem (CID 87223062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).