[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid

C14H21N3O5S2 — CID 126737533

IUPAC[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C(N)=S
InChIInChI=1S/C14H21N3O5S2/c1-14(2,3)22-13(18)16-11(12(15)23)8-9-4-6-10(7-5-9)17-24(19,20)21/h4-7,11,17H,8H2,1-3H3,(H2,15,23)(H,16,18)(H,19,20,21)/t11-/m0/s1
InChIKeyWKYSRBUEEXYISW-NSHDSACASA-N
MW375.47 g/mol
LogP1.62
Rot. Bonds6

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

[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid (PubChem CID 126737533) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
PubChem CID126737533
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Name[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C(N)=S
InChIInChI=1S/C14H21N3O5S2/c1-14(2,3)22-13(18)16-11(12(15)23)8-9-4-6-10(7-5-9)17-24(19,20)21/h4-7,11,17H,8H2,1-3H3,(H2,15,23)(H,16,18)(H,19,20,21)/t11-/m0/s1
InChIKeyWKYSRBUEEXYISW-NSHDSACASA-N
XLogP1.62
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86291522
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 90941469
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175852016
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 157425340
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid (CID 126737533) is [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C(N)=S.
What is the InChIKey of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid?
The InChIKey is WKYSRBUEEXYISW-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-14(2,3)22-13(18)16-11(12(15)23)8-9-4-6-10(7-5-9)17-24(19,20)21/h4-7,11,17H,8H2,1-3H3,(H2,15,23)(H,16,18)(H,19,20,21)/t11-/m0/s1.
What are the key properties of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid?
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid has a molecular weight of 375.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid is sourced from PubChem (CID 126737533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).