benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate

C16H22N2O4S — CID 10088509

IUPACbenzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(N)=S
InChIInChI=1S/C16H22N2O4S/c1-16(2,3)22-15(20)18-12(14(17)23)9-13(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,23)(H,18,20)
InChIKeyOVCCFPCJGCKGSI-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.30
Rot. Bonds6

About benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate

benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate (PubChem CID 10088509) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
PubChem CID10088509
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namebenzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(N)=S
InChIInChI=1S/C16H22N2O4S/c1-16(2,3)22-15(20)18-12(14(17)23)9-13(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,23)(H,18,20)
InChIKeyOVCCFPCJGCKGSI-UHFFFAOYSA-N
XLogP2.30
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
The IUPAC name of benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate (CID 10088509) is benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate.
What is the SMILES notation for benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
The canonical SMILES for benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate is CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(N)=S.
What is the InChIKey of benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
The InChIKey is OVCCFPCJGCKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-16(2,3)22-15(20)18-12(14(17)23)9-13(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,17,23)(H,18,20).
What are the key properties of benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate?
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate has a molecular weight of 338.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate is sourced from PubChem (CID 10088509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).