(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid

C27H30N2O5 — CID 178192516

IUPAC(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c30-25(28-15-7-14-26(31)32)16-18-8-1-6-13-24(18)29-27(33)34-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,7,9-12,14,18,23-24H,1,6,8,13,15-17H2,(H,28,30)(H,29,33)(H,31,32)/b14-7+/t18-,24-/m1/s1
InChIKeyZTLMDGGJHPVCOH-DSOOZONLSA-N
MW462.55 g/mol
LogP4.23
Rot. Bonds8

About (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid

(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid (PubChem CID 178192516) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid
PubChem CID178192516
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c30-25(28-15-7-14-26(31)32)16-18-8-1-6-13-24(18)29-27(33)34-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,7,9-12,14,18,23-24H,1,6,8,13,15-17H2,(H,28,30)(H,29,33)(H,31,32)/b14-7+/t18-,24-/m1/s1
InChIKeyZTLMDGGJHPVCOH-DSOOZONLSA-N
XLogP4.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid
CID 178199342
(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid
CID 178192761
2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-2-methylbutanoic acid
CID 178198294
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
2-[(1R,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclohexyl]acetic acid
CID 178198413
2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]-(2-hydroxyethyl)amino]acetic acid
CID 178202405
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
3-[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 178192523

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid (CID 178192516) is (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid is O=C(O)/C=C/CNC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid?
The InChIKey is ZTLMDGGJHPVCOH-DSOOZONLSA-N. The full InChI is InChI=1S/C27H30N2O5/c30-25(28-15-7-14-26(31)32)16-18-8-1-6-13-24(18)29-27(33)34-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,7,9-12,14,18,23-24H,1,6,8,13,15-17H2,(H,28,30)(H,29,33)(H,31,32)/b14-7+/t18-,24-/m1/s1.
What are the key properties of (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid?
(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid is sourced from PubChem (CID 178192516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).