(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid

C19H34N4O5 — CID 15463670

IUPAC(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
SMILESCCCCC(=O)N[C@@H](CNC(=O)CCNC(=O)CCC1CCNCC1)C(=O)O
InChIInChI=1S/C19H34N4O5/c1-2-3-4-18(26)23-15(19(27)28)13-22-17(25)9-12-21-16(24)6-5-14-7-10-20-11-8-14/h14-15,20H,2-13H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-/m0/s1
InChIKeyLBJFOMKZMCGQRL-HNNXBMFYSA-N
MW398.50 g/mol
LogP0.15
Rot. Bonds13

About (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid

(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (PubChem CID 15463670) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
PubChem CID15463670
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
SMILESCCCCC(=O)N[C@@H](CNC(=O)CCNC(=O)CCC1CCNCC1)C(=O)O
InChIInChI=1S/C19H34N4O5/c1-2-3-4-18(26)23-15(19(27)28)13-22-17(25)9-12-21-16(24)6-5-14-7-10-20-11-8-14/h14-15,20H,2-13H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-/m0/s1
InChIKeyLBJFOMKZMCGQRL-HNNXBMFYSA-N
XLogP0.15
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57305521
3-hydroxy-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
CID 55049718
2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 80539959
(2S)-4-methyl-2-(3-piperidin-4-ylpropanoylamino)pentanoic acid
CID 62210939
(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463679
3-methyl-2-[(3-piperidin-4-ylpropanoylamino)methyl]butanoic acid
CID 65224381
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
2-hydroxy-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 114006841
(2S)-2-(3-cyclobutylpropanoylamino)hexanoic acid
CID 120615360
(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 70181720
2-(3-cyclopropylpropanoylamino)pentanoic acid
CID 115923947
N-ethyl-2-(3-piperidin-4-ylpropanoylamino)propanamide
CID 55049239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid (CID 15463670) is (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is CCCCC(=O)N[C@@H](CNC(=O)CCNC(=O)CCC1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
The InChIKey is LBJFOMKZMCGQRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-2-3-4-18(26)23-15(19(27)28)13-22-17(25)9-12-21-16(24)6-5-14-7-10-20-11-8-14/h14-15,20H,2-13H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid?
(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 0.15, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 15463670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).