(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide

C15H35N5O — CID 11748635

IUPAC(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C15H35N5O/c1-13(2)14(17)15(21)20-12-6-11-19-9-4-3-8-18-10-5-7-16/h13-14,18-19H,3-12,16-17H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyDUWTVDQNZUSGLG-AWEZNQCLSA-N
MW301.48 g/mol
LogP-0.22
Rot. Bonds14

About (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide

(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide (PubChem CID 11748635) has the molecular formula C15H35N5O and a molecular weight of 301.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide
PubChem CID11748635
Molecular FormulaC15H35N5O
Molecular Weight301.48 g/mol
Exact Mass301.28
IUPAC Name(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C15H35N5O/c1-13(2)14(17)15(21)20-12-6-11-19-9-4-3-8-18-10-5-7-16/h13-14,18-19H,3-12,16-17H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyDUWTVDQNZUSGLG-AWEZNQCLSA-N
XLogP-0.22
TPSA105.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 5-0.22
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

N-butan-2-yl-3-methylbutanamide
CID 234387
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]propanamide
CID 10989432
[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid
CID 53362790
(3S,6S)-3,6-Diisopropylpiperazine-2,5-dione
CID 7075896
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylpropanamide
CID 9838871
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide
CID 9839352
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3,3-dimethylbutanamide
CID 9861693
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylpentanamide
CID 9883382
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylpentanamide
CID 9926925
N-(Carbamoylmethyl)-2-acetamido-3-methylbutanamide
CID 644829
Cyclo-L-Val-L-Val
CID 637596
US8722896, N-[(2S)-2-Aminopropanoyl]-(2S)-valylamide
CID 58080388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide (CID 11748635) is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide?
The InChIKey is DUWTVDQNZUSGLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H35N5O/c1-13(2)14(17)15(21)20-12-6-11-19-9-4-3-8-18-10-5-7-16/h13-14,18-19H,3-12,16-17H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide has a molecular weight of 301.48 g/mol, XLogP of -0.22, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide is sourced from PubChem (CID 11748635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).