methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C33H31N3O5 — CID 71045183

IUPACmethyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)c1ccc(-c2ccc(CN)cc2)cc1
InChIInChI=1S/C33H31N3O5/c1-40-32(38)30(36-31(37)24-16-14-23(15-17-24)22-12-10-21(18-34)11-13-22)19-35-33(39)41-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,29-30H,18-20,34H2,1H3,(H,35,39)(H,36,37)/t30-/m0/s1
InChIKeyZYVDUVRTPMFHON-PMERELPUSA-N
MW549.63 g/mol
LogP4.62
Rot. Bonds9

About methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 71045183) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID71045183
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Namemethyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)c1ccc(-c2ccc(CN)cc2)cc1
InChIInChI=1S/C33H31N3O5/c1-40-32(38)30(36-31(37)24-16-14-23(15-17-24)22-12-10-21(18-34)11-13-22)19-35-33(39)41-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,29-30H,18-20,34H2,1H3,(H,35,39)(H,36,37)/t30-/m0/s1
InChIKeyZYVDUVRTPMFHON-PMERELPUSA-N
XLogP4.62
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
(2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid
CID 68760798
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
CID 102121065
9H-fluoren-9-ylmethyl N-(dimethoxyphosphorylmethyl)carbamate
CID 15339929
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate
CID 59174158
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 71045183) is methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)c1ccc(-c2ccc(CN)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is ZYVDUVRTPMFHON-PMERELPUSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-40-32(38)30(36-31(37)24-16-14-23(15-17-24)22-12-10-21(18-34)11-13-22)19-35-33(39)41-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,29-30H,18-20,34H2,1H3,(H,35,39)(H,36,37)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 549.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[4-(aminomethyl)phenyl]benzoyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 71045183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).