3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C16H21NO5 — CID 103873100

IUPAC3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1CCC(C(CC(=O)O)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H21NO5/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyRUPMKLYMUNWWJB-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.32
Rot. Bonds6

About 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103873100) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103873100
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1CCC(C(CC(=O)O)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C16H21NO5/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyRUPMKLYMUNWWJB-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
(3S)-3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 93481104
3-(phenylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
CID 22309390
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104575616
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
(3S)-3-[(1S)-cyclohex-3-en-1-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481111
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 103873100) is 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is CC1CCC(C(CC(=O)O)NC(=O)OCc2ccccc2)O1.
What is the InChIKey of 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is RUPMKLYMUNWWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103873100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).