methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate

C39H36N2O4 — CID 10627351

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H36N2O4/c1-44-38(43)35(25-28-15-5-2-6-16-28)40-37(42)36(27-45-26-29-17-7-3-8-18-29)41-39(30-19-9-4-10-20-30)33-23-13-11-21-31(33)32-22-12-14-24-34(32)39/h2-24,35-36,41H,25-27H2,1H3,(H,40,42)/t35-,36-/m0/s1
InChIKeyBQUHGIKJPWMPKO-ZPGRZCPFSA-N
MW596.73 g/mol
LogP6.03
Rot. Bonds12

About methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate (PubChem CID 10627351) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
PubChem CID10627351
Molecular FormulaC39H36N2O4
Molecular Weight596.73 g/mol
Exact Mass596.27
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H36N2O4/c1-44-38(43)35(25-28-15-5-2-6-16-28)40-37(42)36(27-45-26-29-17-7-3-8-18-29)41-39(30-19-9-4-10-20-30)33-23-13-11-21-31(33)32-22-12-14-24-34(32)39/h2-24,35-36,41H,25-27H2,1H3,(H,40,42)/t35-,36-/m0/s1
InChIKeyBQUHGIKJPWMPKO-ZPGRZCPFSA-N
XLogP6.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 11763007
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
CID 59958820
methyl 3-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10416615
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate (CID 10627351) is methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate?
The InChIKey is BQUHGIKJPWMPKO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C39H36N2O4/c1-44-38(43)35(25-28-15-5-2-6-16-28)40-37(42)36(27-45-26-29-17-7-3-8-18-29)41-39(30-19-9-4-10-20-30)33-23-13-11-21-31(33)32-22-12-14-24-34(32)39/h2-24,35-36,41H,25-27H2,1H3,(H,40,42)/t35-,36-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate has a molecular weight of 596.73 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate is sourced from PubChem (CID 10627351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).