3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid

C27H30N2O5 — CID 165497079

IUPAC3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1
InChIInChI=1S/C27H30N2O5/c30-25(29-24(16-26(31)32)18-8-1-2-9-18)14-7-15-28-27(33)34-17-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-7,10-14,18,23-24H,1-2,8-9,15-17H2,(H,28,33)(H,29,30)(H,31,32)/b14-7+
InChIKeyDOUSMIYSEWSJOJ-VGOFMYFVSA-N
MW462.55 g/mol
LogP4.23
Rot. Bonds9

About 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid

3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid (PubChem CID 165497079) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid
PubChem CID165497079
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1
InChIInChI=1S/C27H30N2O5/c30-25(29-24(16-26(31)32)18-8-1-2-9-18)14-7-15-28-27(33)34-17-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-7,10-14,18,23-24H,1-2,8-9,15-17H2,(H,28,33)(H,29,30)(H,31,32)/b14-7+
InChIKeyDOUSMIYSEWSJOJ-VGOFMYFVSA-N
XLogP4.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
3-cyclopentyl-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178195796
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
CID 104941327
9H-fluoren-9-ylmethyl N-(1-cyclopentyl-2-hydroxyethyl)carbamate
CID 131162320
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
CID 165498297
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
cyclooctyl (E)-5-(9H-fluoren-9-ylmethoxycarbonylamino)pent-3-enoate
CID 131991680
5-cyclohexyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712576
3-cyclopropyl-3-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]propanoic acid
CID 178195467
9H-fluoren-9-ylmethyl N-[3-(2-sulfanylphenyl)prop-2-enyl]carbamate
CID 169468944
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid (CID 165497079) is 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid is O=C(O)CC(NC(=O)/C=C/CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1.
What is the InChIKey of 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid?
The InChIKey is DOUSMIYSEWSJOJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H30N2O5/c30-25(29-24(16-26(31)32)18-8-1-2-9-18)14-7-15-28-27(33)34-17-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-7,10-14,18,23-24H,1-2,8-9,15-17H2,(H,28,33)(H,29,30)(H,31,32)/b14-7+.
What are the key properties of 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid?
3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 165497079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).