(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid

C24H36N2O4 — CID 67898518

IUPAC(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H36N2O4/c1-3-5-10-18-26(19-11-6-4-2)24(30)21(15-17-23(28)29)25-22(27)16-14-20-12-8-7-9-13-20/h7-9,12-14,16,21H,3-6,10-11,15,17-19H2,1-2H3,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeySHNBMDJNTALIRH-NRFANRHFSA-N
MW416.56 g/mol
LogP4.26
Rot. Bonds15

About (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid

(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid (PubChem CID 67898518) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
PubChem CID67898518
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H36N2O4/c1-3-5-10-18-26(19-11-6-4-2)24(30)21(15-17-23(28)29)25-22(27)16-14-20-12-8-7-9-13-20/h7-9,12-14,16,21H,3-6,10-11,15,17-19H2,1-2H3,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeySHNBMDJNTALIRH-NRFANRHFSA-N
XLogP4.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
CID 70297334
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid?
The IUPAC name of (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid (CID 67898518) is (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid is CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)C=Cc1ccccc1.
What is the InChIKey of (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid?
The InChIKey is SHNBMDJNTALIRH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-3-5-10-18-26(19-11-6-4-2)24(30)21(15-17-23(28)29)25-22(27)16-14-20-12-8-7-9-13-20/h7-9,12-14,16,21H,3-6,10-11,15,17-19H2,1-2H3,(H,25,27)(H,28,29)/t21-/m0/s1.
What are the key properties of (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid?
(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid has a molecular weight of 416.56 g/mol, XLogP of 4.26, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 67898518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).