[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid

C27H26N4O6 — CID 69228699

IUPAC[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)N(Cc1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N4O6/c32-24(30-31(25(33)15-28-26(34)35)16-18-8-2-1-3-9-18)14-29-27(36)37-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23,28H,14-17H2,(H,29,36)(H,30,32)(H,34,35)
InChIKeyFEWWFJCAKYSBRG-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.85
Rot. Bonds8

About [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid

[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid (PubChem CID 69228699) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid
PubChem CID69228699
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)N(Cc1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N4O6/c32-24(30-31(25(33)15-28-26(34)35)16-18-8-2-1-3-9-18)14-29-27(36)37-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23,28H,14-17H2,(H,29,36)(H,30,32)(H,34,35)
InChIKeyFEWWFJCAKYSBRG-UHFFFAOYSA-N
XLogP2.85
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
ethyl [[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino] carbonate
CID 134309423
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 139577018
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
2-[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]acetic acid
CID 102122046
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid
CID 122686223

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid (CID 69228699) is [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)N(Cc1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid?
The InChIKey is FEWWFJCAKYSBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c32-24(30-31(25(33)15-28-26(34)35)16-18-8-2-1-3-9-18)14-29-27(36)37-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23,28H,14-17H2,(H,29,36)(H,30,32)(H,34,35).
What are the key properties of [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid?
[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid has a molecular weight of 502.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 69228699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).