(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

C18H27N3O7 — CID 125456291

IUPAC(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc([C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C18H27N3O7/c1-17(2,3)27-15(25)20-11-8-7-10(9-19-11)13(22)12(14(23)24)21-16(26)28-18(4,5)6/h7-9,12-13,22H,1-6H3,(H,21,26)(H,23,24)(H,19,20,25)/t12-,13+/m1/s1
InChIKeyFQFNJUQFDUMXMG-OLZOCXBDSA-N
MW397.43 g/mol
LogP2.44
Rot. Bonds5

About (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid

(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (PubChem CID 125456291) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
PubChem CID125456291
Molecular FormulaC18H27N3O7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc([C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C18H27N3O7/c1-17(2,3)27-15(25)20-11-8-7-10(9-19-11)13(22)12(14(23)24)21-16(26)28-18(4,5)6/h7-9,12-13,22H,1-6H3,(H,21,26)(H,23,24)(H,19,20,25)/t12-,13+/m1/s1
InChIKeyFQFNJUQFDUMXMG-OLZOCXBDSA-N
XLogP2.44
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864496
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
(2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125457446
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
CID 124654287
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 125458568
tert-butyl N-(5-propan-2-yloxy-2-pyridinyl)carbamate
CID 70798094
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid (CID 125456291) is (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccc([C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
The InChIKey is FQFNJUQFDUMXMG-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H27N3O7/c1-17(2,3)27-15(25)20-11-8-7-10(9-19-11)13(22)12(14(23)24)21-16(26)28-18(4,5)6/h7-9,12-13,22H,1-6H3,(H,21,26)(H,23,24)(H,19,20,25)/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid?
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 125456291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).