[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid

C20H26N4O6S2 — CID 70332785

IUPAC[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCC[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2CC2)n1
InChIInChI=1S/C20H26N4O6S2/c1-3-15(23-20(26)30-2)18(25)21-16(17-11-31-19(22-17)13-6-7-13)10-12-4-8-14(9-5-12)24-32(27,28)29/h4-5,8-9,11,13,15-16,24H,3,6-7,10H2,1-2H3,(H,21,25)(H,23,26)(H,27,28,29)/t15-,16-/m0/s1
InChIKeyAVUAHBJMESLAHR-HOTGVXAUSA-N
MW482.58 g/mol
LogP2.77
Rot. Bonds10

About [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 70332785) has the molecular formula C20H26N4O6S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID70332785
Molecular FormulaC20H26N4O6S2
Molecular Weight482.58 g/mol
Exact Mass482.13
IUPAC Name[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCC[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2CC2)n1
InChIInChI=1S/C20H26N4O6S2/c1-3-15(23-20(26)30-2)18(25)21-16(17-11-31-19(22-17)13-6-7-13)10-12-4-8-14(9-5-12)24-32(27,28)29/h4-5,8-9,11,13,15-16,24H,3,6-7,10H2,1-2H3,(H,21,25)(H,23,26)(H,27,28,29)/t15-,16-/m0/s1
InChIKeyAVUAHBJMESLAHR-HOTGVXAUSA-N
XLogP2.77
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 175855369
[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 91527122
[4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 139445200
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 57497741
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
CID 157214138
[(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 70658210
[4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid
CID 71101240
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695017
[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid
CID 24857293
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 24815682

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid (CID 70332785) is [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid is CC[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2CC2)n1.
What is the InChIKey of [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is AVUAHBJMESLAHR-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N4O6S2/c1-3-15(23-20(26)30-2)18(25)21-16(17-11-31-19(22-17)13-6-7-13)10-12-4-8-14(9-5-12)24-32(27,28)29/h4-5,8-9,11,13,15-16,24H,3,6-7,10H2,1-2H3,(H,21,25)(H,23,26)(H,27,28,29)/t15-,16-/m0/s1.
What are the key properties of [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 482.58 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 70332785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).