(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid

C15H21NO5 — CID 22798346

IUPAC(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](CO)C(=O)O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16(12(10-17)13(18)19)9-11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyLDERFNFRJLQIAC-LBPRGKRZSA-N
MW295.33 g/mol
LogP1.87
Rot. Bonds5

About (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 22798346) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid
PubChem CID22798346
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](CO)C(=O)O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16(12(10-17)13(18)19)9-11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyLDERFNFRJLQIAC-LBPRGKRZSA-N
XLogP1.87
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid (CID 22798346) is (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is LDERFNFRJLQIAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16(12(10-17)13(18)19)9-11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22798346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).