(2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C19H29NO6 — CID 141235354

IUPAC(2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCCOC(C)CO[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO6/c1-6-24-13(2)12-25-16(17(21)22)15(14-10-8-7-9-11-14)20-18(23)26-19(3,4)5/h7-11,13,15-16H,6,12H2,1-5H3,(H,20,23)(H,21,22)/t13?,15-,16+/m0/s1
InChIKeyDDKRVKSPFUMMMH-PXWJKWRZSA-N
MW367.44 g/mol
LogP3.15
Rot. Bonds9

About (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 141235354) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID141235354
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name(2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCCOC(C)CO[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO6/c1-6-24-13(2)12-25-16(17(21)22)15(14-10-8-7-9-11-14)20-18(23)26-19(3,4)5/h7-11,13,15-16H,6,12H2,1-5H3,(H,20,23)(H,21,22)/t13?,15-,16+/m0/s1
InChIKeyDDKRVKSPFUMMMH-PXWJKWRZSA-N
XLogP3.15
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 141235354) is (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CCOC(C)CO[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is DDKRVKSPFUMMMH-PXWJKWRZSA-N. The full InChI is InChI=1S/C19H29NO6/c1-6-24-13(2)12-25-16(17(21)22)15(14-10-8-7-9-11-14)20-18(23)26-19(3,4)5/h7-11,13,15-16H,6,12H2,1-5H3,(H,20,23)(H,21,22)/t13?,15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 367.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-ethoxypropoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 141235354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).