methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate

C21H31NO3 — CID 58608207

IUPACmethyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate
SMILESC=CC[C@@](C)(C(=O)NC(CCc1ccccc1)C(=O)OC)C(C)CC
InChIInChI=1S/C21H31NO3/c1-6-15-21(4,16(3)7-2)20(24)22-18(19(23)25-5)14-13-17-11-9-8-10-12-17/h6,8-12,16,18H,1,7,13-15H2,2-5H3,(H,22,24)/t16?,18?,21-/m1/s1
InChIKeyCXKNXICPCPIITI-QYGXFBIXSA-N
MW345.48 g/mol
LogP3.91
Rot. Bonds10

About methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate

methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate (PubChem CID 58608207) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate
PubChem CID58608207
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namemethyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate
SMILESC=CC[C@@](C)(C(=O)NC(CCc1ccccc1)C(=O)OC)C(C)CC
InChIInChI=1S/C21H31NO3/c1-6-15-21(4,16(3)7-2)20(24)22-18(19(23)25-5)14-13-17-11-9-8-10-12-17/h6,8-12,16,18H,1,7,13-15H2,2-5H3,(H,22,24)/t16?,18?,21-/m1/s1
InChIKeyCXKNXICPCPIITI-QYGXFBIXSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 70153736
methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate (CID 58608207) is methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate is C=CC[C@@](C)(C(=O)NC(CCc1ccccc1)C(=O)OC)C(C)CC.
What is the InChIKey of methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate?
The InChIKey is CXKNXICPCPIITI-QYGXFBIXSA-N. The full InChI is InChI=1S/C21H31NO3/c1-6-15-21(4,16(3)7-2)20(24)22-18(19(23)25-5)14-13-17-11-9-8-10-12-17/h6,8-12,16,18H,1,7,13-15H2,2-5H3,(H,22,24)/t16?,18?,21-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate?
methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate has a molecular weight of 345.48 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 58608207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).