(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide

C14H17N3O3 — CID 166919857

IUPAC(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)/C=C/c1ccccc1)C(N)=O
InChIInChI=1S/C14H17N3O3/c15-12(18)8-7-11(14(16)20)17-13(19)9-6-10-4-2-1-3-5-10/h1-6,9,11H,7-8H2,(H2,15,18)(H2,16,20)(H,17,19)/b9-6+/t11-/m0/s1
InChIKeyOJNQMEPXCBKQLO-LAHYYIKRSA-N
MW275.31 g/mol
LogP-0.06
Rot. Bonds7

About (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide (PubChem CID 166919857) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
PubChem CID166919857
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)/C=C/c1ccccc1)C(N)=O
InChIInChI=1S/C14H17N3O3/c15-12(18)8-7-11(14(16)20)17-13(19)9-6-10-4-2-1-3-5-10/h1-6,9,11H,7-8H2,(H2,15,18)(H2,16,20)(H,17,19)/b9-6+/t11-/m0/s1
InChIKeyOJNQMEPXCBKQLO-LAHYYIKRSA-N
XLogP-0.06
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 43237908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide (CID 166919857) is (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)/C=C/c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide?
The InChIKey is OJNQMEPXCBKQLO-LAHYYIKRSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-12(18)8-7-11(14(16)20)17-13(19)9-6-10-4-2-1-3-5-10/h1-6,9,11H,7-8H2,(H2,15,18)(H2,16,20)(H,17,19)/b9-6+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide?
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide has a molecular weight of 275.31 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide is sourced from PubChem (CID 166919857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).