(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

C17H20N2O4 — CID 97202093

IUPAC(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCN(Cc1ccon1)[C@H](C(=O)O)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C17H20N2O4/c1-19(10-14-8-9-23-18-14)16(17(20)21)13-4-6-15(7-5-13)22-11-12-2-3-12/h4-9,12,16H,2-3,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPJLMEXHXFNXQQJ-INIZCTEOSA-N
MW316.36 g/mol
LogP2.72
Rot. Bonds8

About (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (PubChem CID 97202093) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
PubChem CID97202093
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCN(Cc1ccon1)[C@H](C(=O)O)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C17H20N2O4/c1-19(10-14-8-9-23-18-14)16(17(20)21)13-4-6-15(7-5-13)22-11-12-2-3-12/h4-9,12,16H,2-3,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPJLMEXHXFNXQQJ-INIZCTEOSA-N
XLogP2.72
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97190063
2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 72895273
(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97199953
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97191840
(1R)-1-[4-(cyclopropylmethoxy)phenyl]-N,N,2-trimethylpropan-1-amine
CID 118928761
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 120510622
3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 74496634
N-(1-aminopropan-2-yl)-4-(cyclopropylmethoxy)-N-methylbenzamide
CID 119582823
1-[4-(cyclopropylmethoxy)phenyl]ethanamine;hydrochloride
CID 171689372
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The IUPAC name of (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (CID 97202093) is (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is CN(Cc1ccon1)[C@H](C(=O)O)c1ccc(OCC2CC2)cc1.
What is the InChIKey of (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The InChIKey is PJLMEXHXFNXQQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19(10-14-8-9-23-18-14)16(17(20)21)13-4-6-15(7-5-13)22-11-12-2-3-12/h4-9,12,16H,2-3,10-11H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97202093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).