methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate

C22H27N3O4 — CID 135353132

IUPACmethyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)[C@@H](N)Cc2cccc(OCc3ccccc3)c2)N1
InChIInChI=1S/C22H27N3O4/c1-28-22(27)20-11-6-12-25(24-20)21(26)19(23)14-17-9-5-10-18(13-17)29-15-16-7-3-2-4-8-16/h2-5,7-10,13,19-20,24H,6,11-12,14-15,23H2,1H3/t19-,20?/m0/s1
InChIKeyXNBJLPUIFFHLPV-XJDOXCRVSA-N
MW397.48 g/mol
LogP1.80
Rot. Bonds7

About methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate

methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate (PubChem CID 135353132) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
PubChem CID135353132
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)[C@@H](N)Cc2cccc(OCc3ccccc3)c2)N1
InChIInChI=1S/C22H27N3O4/c1-28-22(27)20-11-6-12-25(24-20)21(26)19(23)14-17-9-5-10-18(13-17)29-15-16-7-3-2-4-8-16/h2-5,7-10,13,19-20,24H,6,11-12,14-15,23H2,1H3/t19-,20?/m0/s1
InChIKeyXNBJLPUIFFHLPV-XJDOXCRVSA-N
XLogP1.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
CID 135353136
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
ethyl (2R)-2-amino-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoate
CID 154815416
(2R)-2-amino-1-[(3S)-3-methoxypiperidin-1-yl]-3-phenylpropan-1-one
CID 124590633
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate (CID 135353132) is methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate is COC(=O)C1CCCN(C(=O)[C@@H](N)Cc2cccc(OCc3ccccc3)c2)N1.
What is the InChIKey of methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate?
The InChIKey is XNBJLPUIFFHLPV-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-22(27)20-11-6-12-25(24-20)21(26)19(23)14-17-9-5-10-18(13-17)29-15-16-7-3-2-4-8-16/h2-5,7-10,13,19-20,24H,6,11-12,14-15,23H2,1H3/t19-,20?/m0/s1.
What are the key properties of methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate?
methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 135353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).