phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C17H25NO4 — CID 58584204

IUPACphenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C17H25NO4/c1-12(2)11-14(18-16(20)22-17(3,4)5)15(19)21-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyPFXLAUKFEQKBGS-AWEZNQCLSA-N
MW307.39 g/mol
LogP3.53
Rot. Bonds5

About phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 58584204) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namephenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID58584204
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namephenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C17H25NO4/c1-12(2)11-14(18-16(20)22-17(3,4)5)15(19)21-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyPFXLAUKFEQKBGS-AWEZNQCLSA-N
XLogP3.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 58584204) is phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PFXLAUKFEQKBGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)11-14(18-16(20)22-17(3,4)5)15(19)21-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1.
What are the key properties of phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 307.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 58584204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).