(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid

C13H23NO5 — CID 90143930

IUPAC(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid
SMILESCCCC1C[C@@H]([C@H](NC(=O)OC)C(=O)O)C[C@@H](C)O1
InChIInChI=1S/C13H23NO5/c1-4-5-10-7-9(6-8(2)19-10)11(12(15)16)14-13(17)18-3/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,9+,10?,11+/m1/s1
InChIKeyOQEMSBFMNAQHMA-BJMCWGGSSA-N
MW273.33 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid

(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid (PubChem CID 90143930) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid
PubChem CID90143930
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid
SMILESCCCC1C[C@@H]([C@H](NC(=O)OC)C(=O)O)C[C@@H](C)O1
InChIInChI=1S/C13H23NO5/c1-4-5-10-7-9(6-8(2)19-10)11(12(15)16)14-13(17)18-3/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,9+,10?,11+/m1/s1
InChIKeyOQEMSBFMNAQHMA-BJMCWGGSSA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid with MolForge

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Related Compounds

ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
CID 90144002
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetate
CID 90143979
(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 66746681
(2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyloxan-4-yl]acetic acid
CID 66981887
2-(methoxycarbonylamino)-2-(6-methyl-3-bicyclo[3.1.0]hexanyl)acetic acid
CID 123154455
(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane
CID 131010757
(2R)-2-(methoxycarbonylamino)-2-(oxetan-3-yl)acetic acid
CID 86330213
methyl N-[1-[(3R,4S)-3,4-dimethylcyclopentyl]-2-oxopropyl]carbamate
CID 126547608
(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 126547232
2-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123626881
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-(2-ethenyloxan-4-yl)-2-(methoxycarbonylamino)acetic acid
CID 123450440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid (CID 90143930) is (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid is CCCC1C[C@@H]([C@H](NC(=O)OC)C(=O)O)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid?
The InChIKey is OQEMSBFMNAQHMA-BJMCWGGSSA-N. The full InChI is InChI=1S/C13H23NO5/c1-4-5-10-7-9(6-8(2)19-10)11(12(15)16)14-13(17)18-3/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8-,9+,10?,11+/m1/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid?
(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid is sourced from PubChem (CID 90143930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).