(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

C24H30N2O5 — CID 118163533

IUPAC(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](CC1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1)C(=O)O
InChIInChI=1S/C24H30N2O5/c1-16(22(27)28)12-19-15-26(14-17-8-6-5-7-9-17)20-13-18(10-11-21(20)30-19)25-23(29)31-24(2,3)4/h5-11,13,16,19H,12,14-15H2,1-4H3,(H,25,29)(H,27,28)/t16-,19?/m0/s1
InChIKeyCESBUQNKTJFVKG-UCFFOFKASA-N
MW426.51 g/mol
LogP4.91
Rot. Bonds6

About (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (PubChem CID 118163533) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
PubChem CID118163533
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](CC1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1)C(=O)O
InChIInChI=1S/C24H30N2O5/c1-16(22(27)28)12-19-15-26(14-17-8-6-5-7-9-17)20-13-18(10-11-21(20)30-19)25-23(29)31-24(2,3)4/h5-11,13,16,19H,12,14-15H2,1-4H3,(H,25,29)(H,27,28)/t16-,19?/m0/s1
InChIKeyCESBUQNKTJFVKG-UCFFOFKASA-N
XLogP4.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 118163533) is (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is C[C@@H](CC1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1)C(=O)O.
What is the InChIKey of (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The InChIKey is CESBUQNKTJFVKG-UCFFOFKASA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(22(27)28)12-19-15-26(14-17-8-6-5-7-9-17)20-13-18(10-11-21(20)30-19)25-23(29)31-24(2,3)4/h5-11,13,16,19H,12,14-15H2,1-4H3,(H,25,29)(H,27,28)/t16-,19?/m0/s1.
What are the key properties of (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid has a molecular weight of 426.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118163533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).