4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid

C25H28N2O6 — CID 165485059

IUPAC4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESC=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C25H28N2O6/c1-3-8-21(23(30)26-15-25(2,32)13-22(28)29)27-24(31)33-14-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h3-7,9-12,20-21,32H,1,8,13-15H2,2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyLANQFEUOAOHISH-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.81
Rot. Bonds10

About 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid

4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 165485059) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID165485059
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESC=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C25H28N2O6/c1-3-8-21(23(30)26-15-25(2,32)13-22(28)29)27-24(31)33-14-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h3-7,9-12,20-21,32H,1,8,13-15H2,2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyLANQFEUOAOHISH-UHFFFAOYSA-N
XLogP2.81
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid
CID 165460320
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoic acid
CID 165483758
2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid
CID 165459983
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid (CID 165485059) is 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid is C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is LANQFEUOAOHISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-8-21(23(30)26-15-25(2,32)13-22(28)29)27-24(31)33-14-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h3-7,9-12,20-21,32H,1,8,13-15H2,2H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 452.51 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 165485059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).