methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate

C23H24N6O5 — CID 102381690

IUPACmethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCc1nn[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H24N6O5/c1-33-21(30)12-24-22(31)19(10-11-20-26-28-29-27-20)25-23(32)34-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H,24,31)(H,25,32)(H,26,27,28,29)/t19-/m0/s1
InChIKeyAPBAAAKAPOSSRI-IBGZPJMESA-N
MW464.48 g/mol
LogP1.33
Rot. Bonds9

About methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate

methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate (PubChem CID 102381690) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate
PubChem CID102381690
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Namemethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCc1nn[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H24N6O5/c1-33-21(30)12-24-22(31)19(10-11-20-26-28-29-27-20)25-23(32)34-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H,24,31)(H,25,32)(H,26,27,28,29)/t19-/m0/s1
InChIKeyAPBAAAKAPOSSRI-IBGZPJMESA-N
XLogP1.33
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2H-tetrazol-5-yl)pentanoic acid
CID 165343891
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 102381692
2-cyclopropyl-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]amino]propanoic acid
CID 165447315
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 171419290
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate (CID 102381690) is methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CCc1nn[nH]n1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate?
The InChIKey is APBAAAKAPOSSRI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N6O5/c1-33-21(30)12-24-22(31)19(10-11-20-26-28-29-27-20)25-23(32)34-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H,24,31)(H,25,32)(H,26,27,28,29)/t19-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate?
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate has a molecular weight of 464.48 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoyl]amino]acetate is sourced from PubChem (CID 102381690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).