4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid

C27H34N2O6 — CID 165460320

IUPAC4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)(C)CC(=O)O
InChIInChI=1S/C27H34N2O6/c1-27(2,15-24(30)31)17-28-25(32)23(13-8-14-34-3)29-26(33)35-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23H,8,13-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyVNAVHGALKRCOLJ-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.94
Rot. Bonds12

About 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 165460320) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID165460320
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)(C)CC(=O)O
InChIInChI=1S/C27H34N2O6/c1-27(2,15-24(30)31)17-28-25(32)23(13-8-14-34-3)29-26(33)35-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23H,8,13-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyVNAVHGALKRCOLJ-UHFFFAOYSA-N
XLogP3.94
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 174211125
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 165485059
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-cyclopropyl-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]amino]propanoic acid
CID 165447315
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
9H-fluoren-9-ylmethyl N-[4-(3-methoxypropylamino)-1-(methylamino)-1,4-dioxobutan-2-yl]carbamate
CID 91058630

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid (CID 165460320) is 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid is COCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(C)(C)CC(=O)O.
What is the InChIKey of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is VNAVHGALKRCOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-27(2,15-24(30)31)17-28-25(32)23(13-8-14-34-3)29-26(33)35-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23H,8,13-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid?
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 482.58 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 165460320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).