(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

C22H23F3N2O6 — CID 69014238

IUPAC(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](CCCN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O4.C2HF3O2/c1-26-20(25)22(17(19(23)24)11-6-12-21)18-15-9-4-2-7-13(15)14-8-3-5-10-16(14)18;3-2(4,5)1(6)7/h2-5,7-10,17-18H,6,11-12,21H2,1H3,(H,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyUSCPFONRROUKLV-LMOVPXPDSA-N
MW468.43 g/mol
LogP3.65
Rot. Bonds6

About (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69014238) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69014238
Molecular FormulaC22H23F3N2O6
Molecular Weight468.43 g/mol
Exact Mass468.15
IUPAC Name(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](CCCN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O4.C2HF3O2/c1-26-20(25)22(17(19(23)24)11-6-12-21)18-15-9-4-2-7-13(15)14-8-3-5-10-16(14)18;3-2(4,5)1(6)7/h2-5,7-10,17-18H,6,11-12,21H2,1H3,(H,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyUSCPFONRROUKLV-LMOVPXPDSA-N
XLogP3.65
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 87693964
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-oxopropyl]pyrrol-1-yl]hexanoic acid
CID 25002276
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
CID 68958422
8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate
CID 69298741
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
(2S)-6-amino-2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 177467226

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 69014238) is (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](CCCN)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is USCPFONRROUKLV-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H22N2O4.C2HF3O2/c1-26-20(25)22(17(19(23)24)11-6-12-21)18-15-9-4-2-7-13(15)14-8-3-5-10-16(14)18;3-2(4,5)1(6)7/h2-5,7-10,17-18H,6,11-12,21H2,1H3,(H,23,24);(H,6,7)/t17-;/m0./s1.
What are the key properties of (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 468.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69014238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).