4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid

C15H27N3O5S — CID 57040909

IUPAC4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
SMILESCC(C)(C)OC(=O)NC(=NCCCC(=O)S)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5S/c1-14(2,3)22-12(20)17-11(16-9-7-8-10(19)24)18-13(21)23-15(4,5)6/h7-9H2,1-6H3,(H,19,24)(H2,16,17,18,20,21)
InChIKeyWEDOVVBJPKVXRF-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.63
Rot. Bonds4

About 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid

4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid (PubChem CID 57040909) has the molecular formula C15H27N3O5S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid.

Molecular Properties

Compound Name4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
PubChem CID57040909
Molecular FormulaC15H27N3O5S
Molecular Weight361.46 g/mol
Exact Mass361.17
IUPAC Name4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
SMILESCC(C)(C)OC(=O)NC(=NCCCC(=O)S)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5S/c1-14(2,3)22-12(20)17-11(16-9-7-8-10(19)24)18-13(21)23-15(4,5)6/h7-9H2,1-6H3,(H,19,24)(H2,16,17,18,20,21)
InChIKeyWEDOVVBJPKVXRF-UHFFFAOYSA-N
XLogP2.63
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
CID 135325014
(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
CID 155326284
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetate
CID 10813761
(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 157408081
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
CID 10576480

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid?
The IUPAC name of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid (CID 57040909) is 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid.
What is the SMILES notation for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid?
The canonical SMILES for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid is CC(C)(C)OC(=O)NC(=NCCCC(=O)S)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid?
The InChIKey is WEDOVVBJPKVXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5S/c1-14(2,3)22-12(20)17-11(16-9-7-8-10(19)24)18-13(21)23-15(4,5)6/h7-9H2,1-6H3,(H,19,24)(H2,16,17,18,20,21).
What are the key properties of 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid?
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid has a molecular weight of 361.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid is sourced from PubChem (CID 57040909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).