(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid

C30H30N4O5 — CID 169300156

IUPAC(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
SMILES[N-]=[N+]=NCCCCOc1ccc(/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C30H30N4O5/c31-34-32-18-5-6-19-38-22-16-14-21(15-17-22)8-7-13-28(29(35)36)33-30(37)39-20-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-4,7-12,14-17,27-28H,5-6,13,18-20H2,(H,33,37)(H,35,36)/b8-7-/t28-/m0/s1
InChIKeyFPKCRODZEMPTGS-LLIWFFSNSA-N
MW526.59 g/mol
LogP6.55
Rot. Bonds13

About (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid

(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid (PubChem CID 169300156) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
PubChem CID169300156
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
SMILES[N-]=[N+]=NCCCCOc1ccc(/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C30H30N4O5/c31-34-32-18-5-6-19-38-22-16-14-21(15-17-22)8-7-13-28(29(35)36)33-30(37)39-20-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-4,7-12,14-17,27-28H,5-6,13,18-20H2,(H,33,37)(H,35,36)/b8-7-/t28-/m0/s1
InChIKeyFPKCRODZEMPTGS-LLIWFFSNSA-N
XLogP6.55
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic 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

(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894328
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate
CID 11102647
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
CID 53398005
(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172529393
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid (CID 169300156) is (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid is [N-]=[N+]=NCCCCOc1ccc(/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
The InChIKey is FPKCRODZEMPTGS-LLIWFFSNSA-N. The full InChI is InChI=1S/C30H30N4O5/c31-34-32-18-5-6-19-38-22-16-14-21(15-17-22)8-7-13-28(29(35)36)33-30(37)39-20-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-4,7-12,14-17,27-28H,5-6,13,18-20H2,(H,33,37)(H,35,36)/b8-7-/t28-/m0/s1.
What are the key properties of (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid?
(Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid has a molecular weight of 526.59 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-5-[4-(4-azidobutoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 169300156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).