methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate

C19H25NO4 — CID 101204804

IUPACmethyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)[C@@](C)(CC=C)C(=O)OC
InChIInChI=1S/C19H25NO4/c1-5-10-16(19(3,13-6-2)17(21)23-4)20-18(22)24-14-15-11-8-7-9-12-15/h5-9,11-12,16H,1-2,10,13-14H2,3-4H3,(H,20,22)/t16-,19+/m0/s1
InChIKeyLRUVIHVRWDCHCY-QFBILLFUSA-N
MW331.41 g/mol
LogP3.61
Rot. Bonds9

About methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate

methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate (PubChem CID 101204804) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
PubChem CID101204804
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)[C@@](C)(CC=C)C(=O)OC
InChIInChI=1S/C19H25NO4/c1-5-10-16(19(3,13-6-2)17(21)23-4)20-18(22)24-14-15-11-8-7-9-12-15/h5-9,11-12,16H,1-2,10,13-14H2,3-4H3,(H,20,22)/t16-,19+/m0/s1
InChIKeyLRUVIHVRWDCHCY-QFBILLFUSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
CID 138979505
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
CID 102151861
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate?
The IUPAC name of methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate (CID 101204804) is methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate.
What is the SMILES notation for methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate?
The canonical SMILES for methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate is C=CC[C@H](NC(=O)OCc1ccccc1)[C@@](C)(CC=C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate?
The InChIKey is LRUVIHVRWDCHCY-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-10-16(19(3,13-6-2)17(21)23-4)20-18(22)24-14-15-11-8-7-9-12-15/h5-9,11-12,16H,1-2,10,13-14H2,3-4H3,(H,20,22)/t16-,19+/m0/s1.
What are the key properties of methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate?
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate has a molecular weight of 331.41 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate is sourced from PubChem (CID 101204804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).