methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate

C19H19NO5 — CID 139842659

IUPACmethyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
SMILESCOC(=O)C(NC(=O)Oc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-24-18(22)17(16(21)13-12-14-8-4-2-5-9-14)20-19(23)25-15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3,(H,20,23)
InChIKeyMLJRJWCBVPMJAA-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.52
Rot. Bonds7

About methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate

methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate (PubChem CID 139842659) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
PubChem CID139842659
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
SMILESCOC(=O)C(NC(=O)Oc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-24-18(22)17(16(21)13-12-14-8-4-2-5-9-14)20-19(23)25-15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3,(H,20,23)
InChIKeyMLJRJWCBVPMJAA-UHFFFAOYSA-N
XLogP2.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Methoxyphenyl)methoxycarbonylamino]-2-phenylacetic acid
CID 3808153
(2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44307968
(4-phenylmethoxyphenyl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291990
O-benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine
CID 98763
Phenyl 2-acetamido-3-(4-fluorophenyl)propanoate (3j)
CID 126842832
((S)-1-Formyl-pentyl)-carbamic acid 2-(4-methoxy-phenyl)-1,1-dimethyl-ethyl ester
CID 44343178
Benzyl 2-[3-(4-methoxyphenyl)propanoylamino]acetate
CID 2129238
Boc-Ser(COcHex)-OMob
CID 21076741
ethenyl (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 90679323
n,o-Bis[(benzyloxy)carbonyl]tyrosine
CID 263480
Ac-Tyr(me)-OMe
CID 6950955
N-[(Phenylmethoxy)carbonyl]-L-tyrosine methyl ester
CID 7010613

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate?
The IUPAC name of methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate (CID 139842659) is methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate.
What is the SMILES notation for methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate?
The canonical SMILES for methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate is COC(=O)C(NC(=O)Oc1ccccc1)C(=O)CCc1ccccc1.
What is the InChIKey of methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate?
The InChIKey is MLJRJWCBVPMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-18(22)17(16(21)13-12-14-8-4-2-5-9-14)20-19(23)25-15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3,(H,20,23).
What are the key properties of methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate?
methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate has a molecular weight of 341.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate is sourced from PubChem (CID 139842659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).