[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate

C16H21N3O8 — CID 122686175

IUPAC[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCc1cc([N+](=O)[O-])ccc1OC(=O)O
InChIInChI=1S/C16H21N3O8/c1-16(2,3)27-14(21)18-9-13(20)17-7-6-10-8-11(19(24)25)4-5-12(10)26-15(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeySGGXLVPJUIRGMY-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.84
Rot. Bonds7

About [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate

[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 122686175) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
PubChem CID122686175
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCc1cc([N+](=O)[O-])ccc1OC(=O)O
InChIInChI=1S/C16H21N3O8/c1-16(2,3)27-14(21)18-9-13(20)17-7-6-10-8-11(19(24)25)4-5-12(10)26-15(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeySGGXLVPJUIRGMY-UHFFFAOYSA-N
XLogP1.84
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
CID 69033552
tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate (CID 122686175) is [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate is CC(C)(C)OC(=O)NCC(=O)NCCc1cc([N+](=O)[O-])ccc1OC(=O)O.
What is the InChIKey of [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate?
The InChIKey is SGGXLVPJUIRGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-16(2,3)27-14(21)18-9-13(20)17-7-6-10-8-11(19(24)25)4-5-12(10)26-15(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate?
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 383.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 122686175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).