(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C18H27NO6 — CID 10861144

IUPAC(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCCOC(C)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H27NO6/c1-6-23-12(2)24-15(16(20)21)14(13-10-8-7-9-11-13)19-17(22)25-18(3,4)5/h7-12,14-15H,6H2,1-5H3,(H,19,22)(H,20,21)/t12?,14-,15+/m0/s1
InChIKeyRBANVFAOLCONSH-JQXSQYPDSA-N
MW353.42 g/mol
LogP3.10
Rot. Bonds8

About (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 10861144) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID10861144
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCCOC(C)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H27NO6/c1-6-23-12(2)24-15(16(20)21)14(13-10-8-7-9-11-13)19-17(22)25-18(3,4)5/h7-12,14-15H,6H2,1-5H3,(H,19,22)(H,20,21)/t12?,14-,15+/m0/s1
InChIKeyRBANVFAOLCONSH-JQXSQYPDSA-N
XLogP3.10
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 10861144) is (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CCOC(C)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is RBANVFAOLCONSH-JQXSQYPDSA-N. The full InChI is InChI=1S/C18H27NO6/c1-6-23-12(2)24-15(16(20)21)14(13-10-8-7-9-11-13)19-17(22)25-18(3,4)5/h7-12,14-15H,6H2,1-5H3,(H,19,22)(H,20,21)/t12?,14-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10861144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).