2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid

C27H32N2O5 — CID 178195865

IUPAC2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-2-29(16-25(30)31)26(32)22-14-4-3-5-15-24(22)28-27(33)34-17-23-20-12-8-6-10-18(20)19-11-7-9-13-21(19)23/h6-13,22-24H,2-5,14-17H2,1H3,(H,28,33)(H,30,31)/t22-,24+/m0/s1
InChIKeyOHMPZKKEBHYDRC-LADGPHEKSA-N
MW464.56 g/mol
LogP4.41
Rot. Bonds7

About 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid

2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid (PubChem CID 178195865) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
PubChem CID178195865
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-2-29(16-25(30)31)26(32)22-14-4-3-5-15-24(22)28-27(33)34-17-23-20-12-8-6-10-18(20)19-11-7-9-13-21(19)23/h6-13,22-24H,2-5,14-17H2,1H3,(H,28,33)(H,30,31)/t22-,24+/m0/s1
InChIKeyOHMPZKKEBHYDRC-LADGPHEKSA-N
XLogP4.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-propylamino]acetic acid
CID 178198194
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-hydroxyethyl)amino]acetic acid
CID 178196151
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
CID 178199257
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178196129
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
CID 178199282
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
CID 178195976
9H-fluoren-9-ylmethyl N-[2-[ethyl-[2-(4-methoxyanilino)ethyl]carbamoyl]cyclohexyl]carbamate
CID 59733170
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid (CID 178195865) is 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid is CCN(CC(=O)O)C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid?
The InChIKey is OHMPZKKEBHYDRC-LADGPHEKSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-2-29(16-25(30)31)26(32)22-14-4-3-5-15-24(22)28-27(33)34-17-23-20-12-8-6-10-18(20)19-11-7-9-13-21(19)23/h6-13,22-24H,2-5,14-17H2,1H3,(H,28,33)(H,30,31)/t22-,24+/m0/s1.
What are the key properties of 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid?
2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid has a molecular weight of 464.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid is sourced from PubChem (CID 178195865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).