(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C19H30N4O6S — CID 91884942

IUPAC(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILES[H]/N=C(\N)N(CCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23(17(20)21)11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H3,20,21)(H,22,26)(H,24,25)/t14-/m1/s1
InChIKeyOZAUAOMKVNHBOJ-CQSZACIVSA-N
MW442.54 g/mol
LogP2.03
Rot. Bonds9

About (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 91884942) has the molecular formula C19H30N4O6S and a molecular weight of 442.54 g/mol. Its IUPAC name is (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID91884942
Molecular FormulaC19H30N4O6S
Molecular Weight442.54 g/mol
Exact Mass442.19
IUPAC Name(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILES[H]/N=C(\N)N(CCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23(17(20)21)11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H3,20,21)(H,22,26)(H,24,25)/t14-/m1/s1
InChIKeyOZAUAOMKVNHBOJ-CQSZACIVSA-N
XLogP2.03
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid
CID 91382782
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
ethyl (4R)-5-(4-methylphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 126640109
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 91884942) is (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is [H]/N=C(\N)N(CCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is OZAUAOMKVNHBOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23(17(20)21)11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H3,20,21)(H,22,26)(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 442.54 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 91884942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).