[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate

C15H25N3O5S — CID 174439734

IUPAC[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
SMILESCC(C)c1cc(NC(=O)[C@@H](N)CO)cc(C(C)C)c1OS(N)(=O)=O
InChIInChI=1S/C15H25N3O5S/c1-8(2)11-5-10(18-15(20)13(16)7-19)6-12(9(3)4)14(11)23-24(17,21)22/h5-6,8-9,13,19H,7,16H2,1-4H3,(H,18,20)(H2,17,21,22)/t13-/m0/s1
InChIKeyYKSIAMXJBMTWMP-ZDUSSCGKSA-N
MW359.45 g/mol
LogP0.77
Rot. Bonds7

About [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate

[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate (PubChem CID 174439734) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
PubChem CID174439734
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
SMILESCC(C)c1cc(NC(=O)[C@@H](N)CO)cc(C(C)C)c1OS(N)(=O)=O
InChIInChI=1S/C15H25N3O5S/c1-8(2)11-5-10(18-15(20)13(16)7-19)6-12(9(3)4)14(11)23-24(17,21)22/h5-6,8-9,13,19H,7,16H2,1-4H3,(H,18,20)(H2,17,21,22)/t13-/m0/s1
InChIKeyYKSIAMXJBMTWMP-ZDUSSCGKSA-N
XLogP0.77
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
The IUPAC name of [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate (CID 174439734) is [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate.
What is the SMILES notation for [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
The canonical SMILES for [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate is CC(C)c1cc(NC(=O)[C@@H](N)CO)cc(C(C)C)c1OS(N)(=O)=O.
What is the InChIKey of [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
The InChIKey is YKSIAMXJBMTWMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-8(2)11-5-10(18-15(20)13(16)7-19)6-12(9(3)4)14(11)23-24(17,21)22/h5-6,8-9,13,19H,7,16H2,1-4H3,(H,18,20)(H2,17,21,22)/t13-/m0/s1.
What are the key properties of [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate has a molecular weight of 359.45 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate is sourced from PubChem (CID 174439734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).