(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid

C12H19NO5 — CID 126547232

IUPAC(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H]1CCOC(C2CC2)C1
InChIInChI=1S/C12H19NO5/c1-17-12(16)13-10(11(14)15)8-4-5-18-9(6-8)7-2-3-7/h7-10H,2-6H2,1H3,(H,13,16)(H,14,15)/t8-,9?,10+/m1/s1
InChIKeyQQCXQZJNVPPJTM-FIBVVXLUSA-N
MW257.29 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid

(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid (PubChem CID 126547232) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
PubChem CID126547232
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H]1CCOC(C2CC2)C1
InChIInChI=1S/C12H19NO5/c1-17-12(16)13-10(11(14)15)8-4-5-18-9(6-8)7-2-3-7/h7-10H,2-6H2,1H3,(H,13,16)(H,14,15)/t8-,9?,10+/m1/s1
InChIKeyQQCXQZJNVPPJTM-FIBVVXLUSA-N
XLogP1.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-(oxan-3-yl)propanoic acid
CID 64142408
(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid
CID 71003812
tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7R)-5-oxo-4-oxaspiro[2.5]octan-7-yl]acetate
CID 134962148
tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate
CID 134962149
tert-butyl (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetate
CID 134962150
[(2R,6S)-2,6-Dimethyloxan-4-yl][(methoxycarbonyl)amino]acetic acid
CID 58498670
ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate
CID 58498896
(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 60150872
(R)-2-((2R,4R,6S)-2,6-dimethyltetrahydro-2H-pyran-4-yl)-2-((methoxycarbonyl)amino)acetic acid
CID 60151287
2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyloxan-4-yl]acetic acid
CID 66746416
2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 66746442
(S)-2-((2R,6R)-2,6-Dimethyltetrahydro-2H-pyran-4-yl)-2-((methoxycarbonyl)amino)acetic acid
CID 66746681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid (CID 126547232) is (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid is COC(=O)N[C@H](C(=O)O)[C@@H]1CCOC(C2CC2)C1.
What is the InChIKey of (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
The InChIKey is QQCXQZJNVPPJTM-FIBVVXLUSA-N. The full InChI is InChI=1S/C12H19NO5/c1-17-12(16)13-10(11(14)15)8-4-5-18-9(6-8)7-2-3-7/h7-10H,2-6H2,1H3,(H,13,16)(H,14,15)/t8-,9?,10+/m1/s1.
What are the key properties of (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid?
(2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-2-cyclopropyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid is sourced from PubChem (CID 126547232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).