(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid

C9H18N2O4 — CID 21134302

IUPAC(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NCCCCO)C(=O)O
InChIInChI=1S/C9H18N2O4/c10-8(13)4-3-7(9(14)15)11-5-1-2-6-12/h7,11-12H,1-6H2,(H2,10,13)(H,14,15)/t7-/m0/s1
InChIKeyYNVNAFXILQANDE-ZETCQYMHSA-N
MW218.25 g/mol
LogP-0.93
Rot. Bonds9

About (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid (PubChem CID 21134302) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
PubChem CID21134302
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NCCCCO)C(=O)O
InChIInChI=1S/C9H18N2O4/c10-8(13)4-3-7(9(14)15)11-5-1-2-6-12/h7,11-12H,1-6H2,(H2,10,13)(H,14,15)/t7-/m0/s1
InChIKeyYNVNAFXILQANDE-ZETCQYMHSA-N
XLogP-0.93
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.93
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

5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
CID 174410111
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
CID 6453601
5-amino-2-(15-aminopentadecylamino)-5-oxopentanoic acid
CID 174209954
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
5-amino-2-[(1-carboxy-4-hydroxybutyl)carbamoylamino]-5-oxopentanoic acid
CID 123228019
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid
CID 173018934
5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid
CID 174327511
5-amino-2-(3-aminoprop-2-enylamino)-5-oxopentanoic acid
CID 174425999
2-(5-hydroxypentylamino)-4-methylpentanoic acid
CID 62228109

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid (CID 21134302) is (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid is NC(=O)CC[C@H](NCCCCO)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid?
The InChIKey is YNVNAFXILQANDE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O4/c10-8(13)4-3-7(9(14)15)11-5-1-2-6-12/h7,11-12H,1-6H2,(H2,10,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid is sourced from PubChem (CID 21134302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).