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

C14H19NO5 — CID 7010687

IUPAC(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m0/s1
InChIKeyZVAFCKLQJCZGAP-WDEREUQCSA-N
MW281.31 g/mol
LogP1.70
Rot. Bonds4

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

(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 7010687) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID7010687
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m0/s1
InChIKeyZVAFCKLQJCZGAP-WDEREUQCSA-N
XLogP1.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 7010687) is (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is ZVAFCKLQJCZGAP-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 7010687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).