prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate

C34H36N2O5 — CID 70219378

IUPACprop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C1Cc2ccccc2C1)C(C)C
InChIInChI=1S/C34H36N2O5/c1-4-17-40-33(38)30(21(2)3)35-32(37)31(24-18-22-11-5-6-12-23(22)19-24)36-34(39)41-20-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,21,24,29-31H,1,17-20H2,2-3H3,(H,35,37)(H,36,39)/t30-,31-/m0/s1
InChIKeyKQABJNFVKBGTGY-CONSDPRKSA-N
MW552.67 g/mol
LogP5.18
Rot. Bonds10

About prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate

prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate (PubChem CID 70219378) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate
PubChem CID70219378
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Nameprop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C1Cc2ccccc2C1)C(C)C
InChIInChI=1S/C34H36N2O5/c1-4-17-40-33(38)30(21(2)3)35-32(37)31(24-18-22-11-5-6-12-23(22)19-24)36-34(39)41-20-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,21,24,29-31H,1,17-20H2,2-3H3,(H,35,37)(H,36,39)/t30-,31-/m0/s1
InChIKeyKQABJNFVKBGTGY-CONSDPRKSA-N
XLogP5.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-4-methyl-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 170898583
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate (CID 70219378) is prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate is C=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C1Cc2ccccc2C1)C(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate?
The InChIKey is KQABJNFVKBGTGY-CONSDPRKSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-4-17-40-33(38)30(21(2)3)35-32(37)31(24-18-22-11-5-6-12-23(22)19-24)36-34(39)41-20-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,21,24,29-31H,1,17-20H2,2-3H3,(H,35,37)(H,36,39)/t30-,31-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate?
prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate has a molecular weight of 552.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 70219378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).