2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid

C27H33N3O5 — CID 165459164

IUPAC2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
SMILESCC(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C27H33N3O5/c1-19(26(33)30-15-13-29(14-16-30)17-25(31)32)7-6-12-28-27(34)35-18-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,19,24H,6-7,12-18H2,1H3,(H,28,34)(H,31,32)
InChIKeyRNDJVZVJCHMVFJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.17
Rot. Bonds9

About 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid

2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid (PubChem CID 165459164) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
PubChem CID165459164
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
SMILESCC(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C27H33N3O5/c1-19(26(33)30-15-13-29(14-16-30)17-25(31)32)7-6-12-28-27(34)35-18-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,19,24H,6-7,12-18H2,1H3,(H,28,34)(H,31,32)
InChIKeyRNDJVZVJCHMVFJ-UHFFFAOYSA-N
XLogP3.17
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103272
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103274
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178192706
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175804076
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid
CID 177277369
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid
CID 165412438

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid (CID 165459164) is 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid is CC(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid?
The InChIKey is RNDJVZVJCHMVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-19(26(33)30-15-13-29(14-16-30)17-25(31)32)7-6-12-28-27(34)35-18-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,19,24H,6-7,12-18H2,1H3,(H,28,34)(H,31,32).
What are the key properties of 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid?
2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid has a molecular weight of 479.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 165459164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).