2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C25H30N2O6 — CID 87697648

IUPAC2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCCCCOC(=O)NC(CCC)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H30N2O6/c1-3-5-15-32-23(30)26-25(14-4-2,22(28)29)27-24(31)33-16-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyQCNTWDIXYVEPKC-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.63
Rot. Bonds10

About 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 87697648) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID87697648
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCCCCOC(=O)NC(CCC)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H30N2O6/c1-3-5-15-32-23(30)26-25(14-4-2,22(28)29)27-24(31)33-16-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyQCNTWDIXYVEPKC-UHFFFAOYSA-N
XLogP4.63
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 103663910
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 57359373

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 87697648) is 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is CCCCOC(=O)NC(CCC)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QCNTWDIXYVEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-3-5-15-32-23(30)26-25(14-4-2,22(28)29)27-24(31)33-16-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21H,3-5,14-16H2,1-2H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 454.52 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 87697648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).