benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate

C17H24N2O5 — CID 175504649

IUPACbenzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate
SMILESCC(C)C[C@H](NC1(C[N+](=O)[O-])COC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-13(2)8-15(18-17(10-19(21)22)11-23-12-17)16(20)24-9-14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyGHAPIJXAKSYYEM-HNNXBMFYSA-N
MW336.39 g/mol
LogP1.78
Rot. Bonds9

About benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate (PubChem CID 175504649) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate
PubChem CID175504649
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namebenzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate
SMILESCC(C)C[C@H](NC1(C[N+](=O)[O-])COC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-13(2)8-15(18-17(10-19(21)22)11-23-12-17)16(20)24-9-14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyGHAPIJXAKSYYEM-HNNXBMFYSA-N
XLogP1.78
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
CID 10894222
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl 3-methyl-2-nitrobutanoate
CID 134994512

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate (CID 175504649) is benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate is CC(C)C[C@H](NC1(C[N+](=O)[O-])COC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate?
The InChIKey is GHAPIJXAKSYYEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-13(2)8-15(18-17(10-19(21)22)11-23-12-17)16(20)24-9-14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate has a molecular weight of 336.39 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate is sourced from PubChem (CID 175504649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).