benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate

C27H25N5O4 — CID 23642671

IUPACbenzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate
SMILESO=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nn[nH]n1)OCc1ccccc1
InChIInChI=1S/C27H25N5O4/c33-25(35-16-18-8-2-1-3-9-18)15-14-24(26-29-31-32-30-26)28-27(34)36-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,34)(H,29,30,31,32)/t24-/m0/s1
InChIKeyAAFOWGLWAGTAAR-DEOSSOPVSA-N
MW483.53 g/mol
LogP4.30
Rot. Bonds9

About benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate

benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate (PubChem CID 23642671) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate
PubChem CID23642671
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Namebenzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate
SMILESO=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nn[nH]n1)OCc1ccccc1
InChIInChI=1S/C27H25N5O4/c33-25(35-16-18-8-2-1-3-9-18)15-14-24(26-29-31-32-30-26)28-27(34)36-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,34)(H,29,30,31,32)/t24-/m0/s1
InChIKeyAAFOWGLWAGTAAR-DEOSSOPVSA-N
XLogP4.30
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
benzyl N-[(1S)-2,2-dimethyl-1-(2H-tetrazol-5-yl)propyl]carbamate
CID 57463446
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2H-tetrazol-5-yl)pentanoic acid
CID 165343891
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 67865485
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
dibenzyl 2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propylamino]pentanedioate
CID 175526537
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate?
The IUPAC name of benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate (CID 23642671) is benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate.
What is the SMILES notation for benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate?
The canonical SMILES for benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate is O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nn[nH]n1)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate?
The InChIKey is AAFOWGLWAGTAAR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-25(35-16-18-8-2-1-3-9-18)15-14-24(26-29-31-32-30-26)28-27(34)36-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,34)(H,29,30,31,32)/t24-/m0/s1.
What are the key properties of benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate?
benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate has a molecular weight of 483.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate is sourced from PubChem (CID 23642671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).