[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate

C19H29N3O8S — CID 58860353

IUPAC[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc([N+](=O)[O-])cc1COS(C)(=O)=O
InChIInChI=1S/C19H29N3O8S/c1-6-16(21-18(24)30-19(2,3)4)17(23)20-10-9-13-7-8-15(22(25)26)11-14(13)12-29-31(5,27)28/h7-8,11,16H,6,9-10,12H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyURKCBNPDXRKLJK-INIZCTEOSA-N
MW459.52 g/mol
LogP2.03
Rot. Bonds10

About [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate

[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate (PubChem CID 58860353) has the molecular formula C19H29N3O8S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate
PubChem CID58860353
Molecular FormulaC19H29N3O8S
Molecular Weight459.52 g/mol
Exact Mass459.17
IUPAC Name[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc([N+](=O)[O-])cc1COS(C)(=O)=O
InChIInChI=1S/C19H29N3O8S/c1-6-16(21-18(24)30-19(2,3)4)17(23)20-10-9-13-7-8-15(22(25)26)11-14(13)12-29-31(5,27)28/h7-8,11,16H,6,9-10,12H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyURKCBNPDXRKLJK-INIZCTEOSA-N
XLogP2.03
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
CID 58935373
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 15673132
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
CID 99793865

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate?
The IUPAC name of [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate (CID 58860353) is [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate.
What is the SMILES notation for [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate?
The canonical SMILES for [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc([N+](=O)[O-])cc1COS(C)(=O)=O.
What is the InChIKey of [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate?
The InChIKey is URKCBNPDXRKLJK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O8S/c1-6-16(21-18(24)30-19(2,3)4)17(23)20-10-9-13-7-8-15(22(25)26)11-14(13)12-29-31(5,27)28/h7-8,11,16H,6,9-10,12H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate?
[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate has a molecular weight of 459.52 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate is sourced from PubChem (CID 58860353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).