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

C9H19N3O3 — CID 6453601

IUPAC(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
SMILESNCCCCN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H19N3O3/c10-5-1-2-6-12-7(9(14)15)3-4-8(11)13/h7,12H,1-6,10H2,(H2,11,13)(H,14,15)/t7-/m0/s1
InChIKeyBKYLRPNYYCFVHV-ZETCQYMHSA-N
MW217.27 g/mol
LogP-0.97
Rot. Bonds9

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

(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid (PubChem CID 6453601) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
PubChem CID6453601
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
SMILESNCCCCN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C9H19N3O3/c10-5-1-2-6-12-7(9(14)15)3-4-8(11)13/h7,12H,1-6,10H2,(H2,11,13)(H,14,15)/t7-/m0/s1
InChIKeyBKYLRPNYYCFVHV-ZETCQYMHSA-N
XLogP-0.97
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.97
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-(15-aminopentadecylamino)-5-oxopentanoic acid
CID 174209954
(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
CID 21134302
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
2-(6-aminohexylamino)decanedioic acid
CID 140815288
(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
CID 87855201
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
CID 174410111

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid (CID 6453601) is (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid is NCCCCN[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid?
The InChIKey is BKYLRPNYYCFVHV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N3O3/c10-5-1-2-6-12-7(9(14)15)3-4-8(11)13/h7,12H,1-6,10H2,(H2,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid has a molecular weight of 217.27 g/mol, XLogP of -0.97, 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-aminobutylamino)-5-oxopentanoic acid is sourced from PubChem (CID 6453601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).