3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid

C27H32N2O5 — CID 178196129

IUPAC3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
SMILESCCN(C(=O)[C@H]1CCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC(=O)O
InChIInChI=1S/C27H32N2O5/c1-3-29(17(2)15-25(30)31)26(32)22-13-8-14-24(22)28-27(33)34-16-23-20-11-6-4-9-18(20)19-10-5-7-12-21(19)23/h4-7,9-12,17,22-24H,3,8,13-16H2,1-2H3,(H,28,33)(H,30,31)/t17?,22-,24+/m0/s1
InChIKeyMMADXJZDIXZFLV-PEHCJWRVSA-N
MW464.56 g/mol
LogP4.41
Rot. Bonds8

About 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid

3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid (PubChem CID 178196129) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
PubChem CID178196129
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
SMILESCCN(C(=O)[C@H]1CCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC(=O)O
InChIInChI=1S/C27H32N2O5/c1-3-29(17(2)15-25(30)31)26(32)22-13-8-14-24(22)28-27(33)34-16-23-20-11-6-4-9-18(20)19-10-5-7-12-21(19)23/h4-7,9-12,17,22-24H,3,8,13-16H2,1-2H3,(H,28,33)(H,30,31)/t17?,22-,24+/m0/s1
InChIKeyMMADXJZDIXZFLV-PEHCJWRVSA-N
XLogP4.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
CID 178195865
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-propylamino]acetic acid
CID 178198194
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(3S)-3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191911
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
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052
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
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191084
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 178192977

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid (CID 178196129) is 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid is CCN(C(=O)[C@H]1CCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid?
The InChIKey is MMADXJZDIXZFLV-PEHCJWRVSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-3-29(17(2)15-25(30)31)26(32)22-13-8-14-24(22)28-27(33)34-16-23-20-11-6-4-9-18(20)19-10-5-7-12-21(19)23/h4-7,9-12,17,22-24H,3,8,13-16H2,1-2H3,(H,28,33)(H,30,31)/t17?,22-,24+/m0/s1.
What are the key properties of 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid?
3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 178196129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).