2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid

C27H28N2O6 — CID 165495249

IUPAC2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCOC1
InChIInChI=1S/C27H28N2O6/c1-2-13-29(15-24(30)31)25(32)27(12-7-14-34-18-27)17-28-26(33)35-16-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h1,3-6,8-11,23H,7,12-18H2,(H,28,33)(H,30,31)
InChIKeySEEURWDAFBDVAZ-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.87
Rot. Bonds8

About 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid

2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 165495249) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID165495249
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCOC1
InChIInChI=1S/C27H28N2O6/c1-2-13-29(15-24(30)31)25(32)27(12-7-14-34-18-27)17-28-26(33)35-16-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h1,3-6,8-11,23H,7,12-18H2,(H,28,33)(H,30,31)
InChIKeySEEURWDAFBDVAZ-UHFFFAOYSA-N
XLogP2.87
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid with MolForge

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Related Compounds

2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 178192798
9H-fluoren-9-ylmethyl N-[(1-carbonochloridoylcyclohexyl)methyl]carbamate
CID 118380482
2-cyclopropyl-2-[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]acetic acid
CID 165481898
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,2-dimethyloxane-4-carboxylic acid
CID 165479015
9H-fluoren-9-ylmethyl N-[3-(hydroxymethyl)oxolan-3-yl]carbamate
CID 130950344
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
trans-(1S,2R)-2-[[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193712
4-[[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 165446570
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-hydroxyethyl)amino]acetic acid
CID 178196151
(2R)-2-[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 165459168
2-[cyclopropylmethyl-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]acetic acid
CID 178194077

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid (CID 165495249) is 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)C1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCOC1.
What is the InChIKey of 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid?
The InChIKey is SEEURWDAFBDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-2-13-29(15-24(30)31)25(32)27(12-7-14-34-18-27)17-28-26(33)35-16-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h1,3-6,8-11,23H,7,12-18H2,(H,28,33)(H,30,31).
What are the key properties of 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid?
2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 476.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxane-3-carbonyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 165495249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).