[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate

C16H24N2O7S — CID 100965849

IUPAC[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate
SMILESCNC(=O)[C@H](Cc1ccc(OOS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O7S/c1-16(2,3)23-15(20)18-13(14(19)17-4)10-11-6-8-12(9-7-11)24-25-26(5,21)22/h6-9,13H,10H2,1-5H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyCRRWOCGYGGZCOQ-ZDUSSCGKSA-N
MW388.44 g/mol
LogP1.14
Rot. Bonds7

About [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate

[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate (PubChem CID 100965849) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate.

Molecular Properties

Compound Name[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate
PubChem CID100965849
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate
SMILESCNC(=O)[C@H](Cc1ccc(OOS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O7S/c1-16(2,3)23-15(20)18-13(14(19)17-4)10-11-6-8-12(9-7-11)24-25-26(5,21)22/h6-9,13H,10H2,1-5H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyCRRWOCGYGGZCOQ-ZDUSSCGKSA-N
XLogP1.14
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
CID 23664366
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate?
The IUPAC name of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate (CID 100965849) is [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate.
What is the SMILES notation for [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate?
The canonical SMILES for [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate is CNC(=O)[C@H](Cc1ccc(OOS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate?
The InChIKey is CRRWOCGYGGZCOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O7S/c1-16(2,3)23-15(20)18-13(14(19)17-4)10-11-6-8-12(9-7-11)24-25-26(5,21)22/h6-9,13H,10H2,1-5H3,(H,17,19)(H,18,20)/t13-/m0/s1.
What are the key properties of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate?
[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate has a molecular weight of 388.44 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate is sourced from PubChem (CID 100965849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).