(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid

C12H26N4O3 — CID 54491991

IUPAC(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
SMILESNCCCCNCCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H26N4O3/c13-6-1-2-7-15-8-3-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyXWJLUKNQKKQMMS-JTQLQIEISA-N
MW274.37 g/mol
LogP-0.99
Rot. Bonds12

About (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid (PubChem CID 54491991) has the molecular formula C12H26N4O3 and a molecular weight of 274.37 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
PubChem CID54491991
Molecular FormulaC12H26N4O3
Molecular Weight274.37 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
SMILESNCCCCNCCCNC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C12H26N4O3/c13-6-1-2-7-15-8-3-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyXWJLUKNQKKQMMS-JTQLQIEISA-N
XLogP-0.99
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
N-(4-aminobutyl)-4-hydroxypentanamide
CID 79203295
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
2-amino-5-[(4-amino-4-carboxybutanoyl)-[4-(3-aminopropylamino)butyl]amino]-5-oxopentanoic acid
CID 175384672
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid (CID 54491991) is (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid is NCCCCNCCCNC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid?
The InChIKey is XWJLUKNQKKQMMS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H26N4O3/c13-6-1-2-7-15-8-3-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid has a molecular weight of 274.37 g/mol, XLogP of -0.99, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 54491991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).