[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C24H28N2O4 — CID 7229376

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIInChI=1S/C24H28N2O4/c1-5-16(2)20-13-9-10-14-21(20)26-23(28)17(3)30-24(29)22(25-18(4)27)15-19-11-7-6-8-12-19/h6-17H,5H2,1-4H3,(H,25,27)(H,26,28)/b22-15-/t16-,17-/m0/s1
InChIKeyKIKBHWOEYLUGKW-PBZAEIMMSA-N
MW408.50 g/mol
LogP4.25
Rot. Bonds8

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7229376) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7229376
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIInChI=1S/C24H28N2O4/c1-5-16(2)20-13-9-10-14-21(20)26-23(28)17(3)30-24(29)22(25-18(4)27)15-19-11-7-6-8-12-19/h6-17H,5H2,1-4H3,(H,25,27)(H,26,28)/b22-15-/t16-,17-/m0/s1
InChIKeyKIKBHWOEYLUGKW-PBZAEIMMSA-N
XLogP4.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 132968572
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109404
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229306
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284887
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 46620983
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229352

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7229376) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)/C(=C/c1ccccc1)NC(C)=O.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is KIKBHWOEYLUGKW-PBZAEIMMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-16(2)20-13-9-10-14-21(20)26-23(28)17(3)30-24(29)22(25-18(4)27)15-19-11-7-6-8-12-19/h6-17H,5H2,1-4H3,(H,25,27)(H,26,28)/b22-15-/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7229376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).