4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H20ClN3O4S — CID 103054943

IUPAC4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCSCc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(21)18-10(12(19)20)4-5-23-8-9-6-17-11(15)7-16-9/h6-7,10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMJGAVVNITAOSTI-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.73
Rot. Bonds7

About 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 103054943) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID103054943
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Name4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCSCc1cnc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(21)18-10(12(19)20)4-5-23-8-9-6-17-11(15)7-16-9/h6-7,10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMJGAVVNITAOSTI-UHFFFAOYSA-N
XLogP2.73
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid
CID 176910786
2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 116519544
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 11003102
4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 53403784
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 70198385
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 103054943) is 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CCSCc1cnc(Cl)cn1)C(=O)O.
What is the InChIKey of 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MJGAVVNITAOSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(21)18-10(12(19)20)4-5-23-8-9-6-17-11(15)7-16-9/h6-7,10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 361.85 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 103054943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).