ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate

C23H45N3O4 — CID 10598603

IUPACethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate
SMILESCCOC(=O)CCN(CCCCCN(CCCN)C(=O)[C@@H](C)CC)C(=O)[C@@H](C)CC
InChIInChI=1S/C23H45N3O4/c1-6-19(4)22(28)25(17-12-14-24)15-10-9-11-16-26(23(29)20(5)7-2)18-13-21(27)30-8-3/h19-20H,6-18,24H2,1-5H3/t19-,20-/m0/s1
InChIKeyWWDFNDWXVHYPLT-PMACEKPBSA-N
MW427.63 g/mol
LogP3.21
Rot. Bonds17

About ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate

ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate (PubChem CID 10598603) has the molecular formula C23H45N3O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate
PubChem CID10598603
Molecular FormulaC23H45N3O4
Molecular Weight427.63 g/mol
Exact Mass427.34
IUPAC Nameethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate
SMILESCCOC(=O)CCN(CCCCCN(CCCN)C(=O)[C@@H](C)CC)C(=O)[C@@H](C)CC
InChIInChI=1S/C23H45N3O4/c1-6-19(4)22(28)25(17-12-14-24)15-10-9-11-16-26(23(29)20(5)7-2)18-13-21(27)30-8-3/h19-20H,6-18,24H2,1-5H3/t19-,20-/m0/s1
InChIKeyWWDFNDWXVHYPLT-PMACEKPBSA-N
XLogP3.21
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N,N-dihexyl-2-methylpentanamide
CID 104684478
4-amino-2-methyl-N,N-dipentylbutanamide
CID 80542996
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
ethyl 4-aminobutanoate;hydrochloride
CID 12649661
ethyl 3-[amino(butan-2-yl)amino]propanoate
CID 156543048
N-(3-aminopropyl)-2-methyl-N-propylpropanamide
CID 43136612
[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate
CID 59792958
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
N-(3-aminopropyl)-N-cyclopropyl-2-methylbutanamide
CID 43136751
N-(4-aminobutyl)-N-tert-butyl-2-methylbutanamide
CID 89022443
N-(5-aminopentyl)-N,3-dimethylpentanamide
CID 107206770

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate (CID 10598603) is ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate is CCOC(=O)CCN(CCCCCN(CCCN)C(=O)[C@@H](C)CC)C(=O)[C@@H](C)CC.
What is the InChIKey of ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate?
The InChIKey is WWDFNDWXVHYPLT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H45N3O4/c1-6-19(4)22(28)25(17-12-14-24)15-10-9-11-16-26(23(29)20(5)7-2)18-13-21(27)30-8-3/h19-20H,6-18,24H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate?
ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate has a molecular weight of 427.63 g/mol, XLogP of 3.21, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 10598603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).