[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid

C15H23N3O6S — CID 10090732

IUPAC[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid
SMILESCNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O6S/c1-15(2,3)24-14(20)17-12(13(19)16-4)9-10-5-7-11(8-6-10)18-25(21,22)23/h5-8,12,18H,9H2,1-4H3,(H,16,19)(H,17,20)(H,21,22,23)/t12-/m0/s1
InChIKeySQRHYYPEUFLSML-LBPRGKRZSA-N
MW373.43 g/mol
LogP1.08
Rot. Bonds6

About [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid

[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid (PubChem CID 10090732) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid
PubChem CID10090732
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid
SMILESCNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O6S/c1-15(2,3)24-14(20)17-12(13(19)16-4)9-10-5-7-11(8-6-10)18-25(21,22)23/h5-8,12,18H,9H2,1-4H3,(H,16,19)(H,17,20)(H,21,22,23)/t12-/m0/s1
InChIKeySQRHYYPEUFLSML-LBPRGKRZSA-N
XLogP1.08
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid (CID 10090732) is [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid is CNC(=O)[C@H](Cc1ccc(NS(=O)(=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]phenyl]sulfamic acid?
The InChIKey is SQRHYYPEUFLSML-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-15(2,3)24-14(20)17-12(13(19)16-4)9-10-5-7-11(8-6-10)18-25(21,22)23/h5-8,12,18H,9H2,1-4H3,(H,16,19)(H,17,20)(H,21,22,23)/t12-/m0/s1.
What are the key properties of [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid?
[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid has a molecular weight of 373.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]sulfamic acid is sourced from PubChem (CID 10090732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).