2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid

C15H27N3O6S — CID 19066898

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(C)OC(=O)/N=C(/N)N(CCSCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6S/c1-14(2,3)23-12(21)17-11(16)18(7-8-25-9-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)
InChIKeySECVEDWRBKFRDU-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 19066898) has the molecular formula C15H27N3O6S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid
PubChem CID19066898
Molecular FormulaC15H27N3O6S
Molecular Weight377.46 g/mol
Exact Mass377.16
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)(C)OC(=O)/N=C(/N)N(CCSCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6S/c1-14(2,3)23-12(21)17-11(16)18(7-8-25-9-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)
InChIKeySECVEDWRBKFRDU-UHFFFAOYSA-N
XLogP2.29
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl N-(3-methylbut-2-enyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]carbamate
CID 23240706
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
CID 23231028
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
CID 91003873
tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11824372
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
CID 175563660
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
3-[[amino-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methylidene]amino]propanoic acid
CID 87809677
tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 11034862

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid (CID 19066898) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid is CC(C)(C)OC(=O)/N=C(/N)N(CCSCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is SECVEDWRBKFRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6S/c1-14(2,3)23-12(21)17-11(16)18(7-8-25-9-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 377.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 19066898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).