[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate

C15H21NO6S — CID 10545321

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate
SMILESC[C@@H](C(=O)N(OS(C)(=O)=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO6S/c1-11(12-9-7-6-8-10-12)13(17)16(22-23(5,19)20)14(18)21-15(2,3)4/h6-11H,1-5H3/t11-/m1/s1
InChIKeyUSIAZMQUIMDGKR-LLVKDONJSA-N
MW343.40 g/mol
LogP2.44
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate

[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate (PubChem CID 10545321) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate
PubChem CID10545321
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate
SMILESC[C@@H](C(=O)N(OS(C)(=O)=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO6S/c1-11(12-9-7-6-8-10-12)13(17)16(22-23(5,19)20)14(18)21-15(2,3)4/h6-11H,1-5H3/t11-/m1/s1
InChIKeyUSIAZMQUIMDGKR-LLVKDONJSA-N
XLogP2.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-N,N-di(propan-2-yl)propanamide
CID 15064517
tert-butyl N-nitro-N-(1-phenylethyl)carbamate
CID 174584487
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl (2,3,3-trifluoro-1-phenylprop-2-enyl) carbonate
CID 122223212
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
tert-butyl N-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-benzhydrylcarbamate
CID 70053306
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate (CID 10545321) is [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate is C[C@@H](C(=O)N(OS(C)(=O)=O)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate?
The InChIKey is USIAZMQUIMDGKR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-11(12-9-7-6-8-10-12)13(17)16(22-23(5,19)20)14(18)21-15(2,3)4/h6-11H,1-5H3/t11-/m1/s1.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate?
[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate has a molecular weight of 343.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate is sourced from PubChem (CID 10545321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).