formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid

C18H27N3O5 — CID 154906123

IUPACformic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCN1CCN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1.O=CO
InChIInChI=1S/C17H25N3O3.CH2O2/c1-19-9-11-20(12-10-19)8-7-16(21)18-15(17(22)23)13-14-5-3-2-4-6-14;2-1-3/h2-6,15H,7-13H2,1H3,(H,18,21)(H,22,23);1H,(H,2,3)/t15-;/m0./s1
InChIKeyBBEBDPUXMNJCIJ-RSAXXLAASA-N
MW365.43 g/mol
LogP0.14
Rot. Bonds7

About formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid

formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 154906123) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nameformic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID154906123
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nameformic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCN1CCN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1.O=CO
InChIInChI=1S/C17H25N3O3.CH2O2/c1-19-9-11-20(12-10-19)8-7-16(21)18-15(17(22)23)13-14-5-3-2-4-6-14;2-1-3/h2-6,15H,7-13H2,1H3,(H,18,21)(H,22,23);1H,(H,2,3)/t15-;/m0./s1
InChIKeyBBEBDPUXMNJCIJ-RSAXXLAASA-N
XLogP0.14
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1,2-diphenylethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 125175804
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
CID 160842704
CID 160842704
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid (CID 154906123) is formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid is CN1CCN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1.O=CO.
What is the InChIKey of formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is BBEBDPUXMNJCIJ-RSAXXLAASA-N. The full InChI is InChI=1S/C17H25N3O3.CH2O2/c1-19-9-11-20(12-10-19)8-7-16(21)18-15(17(22)23)13-14-5-3-2-4-6-14;2-1-3/h2-6,15H,7-13H2,1H3,(H,18,21)(H,22,23);1H,(H,2,3)/t15-;/m0./s1.
What are the key properties of formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid?
formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 365.43 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 154906123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).