4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C28H34N2O5 — CID 165482390

IUPAC4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCCC1
InChIInChI=1S/C28H34N2O5/c1-18(19-10-4-2-3-5-11-19)29-27(33)25(16-26(31)32)30-28(34)35-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h6-9,12-15,18-19,24-25H,2-5,10-11,16-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t18-,25?/m1/s1
InChIKeyUPWDCXWMVHKPGV-YDONVPIESA-N
MW478.59 g/mol
LogP4.84
Rot. Bonds8

About 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 165482390) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID165482390
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCCC1
InChIInChI=1S/C28H34N2O5/c1-18(19-10-4-2-3-5-11-19)29-27(33)25(16-26(31)32)30-28(34)35-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h6-9,12-15,18-19,24-25H,2-5,10-11,16-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t18-,25?/m1/s1
InChIKeyUPWDCXWMVHKPGV-YDONVPIESA-N
XLogP4.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid 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

(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165479063
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 165499561
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
CID 104941327
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclohexyl-1-[[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10842200
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 165482390) is 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is C[C@@H](NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCCC1.
What is the InChIKey of 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is UPWDCXWMVHKPGV-YDONVPIESA-N. The full InChI is InChI=1S/C28H34N2O5/c1-18(19-10-4-2-3-5-11-19)29-27(33)25(16-26(31)32)30-28(34)35-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h6-9,12-15,18-19,24-25H,2-5,10-11,16-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t18-,25?/m1/s1.
What are the key properties of 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 165482390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).