iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate

C15H20INO4 — CID 122513704

IUPACiodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)C(CC(=O)OCI)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20INO4/c1-11(2)13(8-14(18)21-10-16)17-15(19)20-9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)
InChIKeyWKLQHUJPNAGNLK-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.26
Rot. Bonds7

About iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate

iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 122513704) has the molecular formula C15H20INO4 and a molecular weight of 405.23 g/mol. Its IUPAC name is iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameiodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID122513704
Molecular FormulaC15H20INO4
Molecular Weight405.23 g/mol
Exact Mass405.04
IUPAC Nameiodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)C(CC(=O)OCI)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20INO4/c1-11(2)13(8-14(18)21-10-16)17-15(19)20-9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)
InChIKeyWKLQHUJPNAGNLK-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid
CID 170318118

Frequently Asked Questions

What is the IUPAC name of iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 122513704) is iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate is CC(C)C(CC(=O)OCI)NC(=O)OCc1ccccc1.
What is the InChIKey of iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is WKLQHUJPNAGNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO4/c1-11(2)13(8-14(18)21-10-16)17-15(19)20-9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19).
What are the key properties of iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 405.23 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 122513704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).