methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate

C25H29N3O7 — CID 139577018

IUPACmethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
SMILESCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29N3O7/c1-25(2,3)35-24(32)27-28(14-22(30)33-4)21(29)13-26-23(31)34-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20H,13-15H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyVDJNBBQQLBUXGT-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate

methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate (PubChem CID 139577018) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
PubChem CID139577018
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Namemethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
SMILESCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29N3O7/c1-25(2,3)35-24(32)27-28(14-22(30)33-4)21(29)13-26-23(31)34-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20H,13-15H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyVDJNBBQQLBUXGT-UHFFFAOYSA-N
XLogP2.97
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate 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

tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid
CID 69228699
9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 68883306
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate
CID 70970158
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
tert-butyl 2-[(9H-fluoren-9-ylmethoxycarbonylamino)-(2-methylpropyl)amino]acetate
CID 101025397
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
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 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate?
The IUPAC name of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate (CID 139577018) is methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate?
The canonical SMILES for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate is COC(=O)CN(NC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate?
The InChIKey is VDJNBBQQLBUXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-25(2,3)35-24(32)27-28(14-22(30)33-4)21(29)13-26-23(31)34-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20H,13-15H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate?
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate has a molecular weight of 483.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate is sourced from PubChem (CID 139577018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).