4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid

C14H25NO5S — CID 23245842

IUPAC4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid
SMILESCC(C)CC(SC(=O)CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-9(2)8-10(12(17)18)21-11(16)6-7-15-13(19)20-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyVUALENQUXJYMBK-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.66
Rot. Bonds7

About 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid

4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid (PubChem CID 23245842) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid
PubChem CID23245842
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid
SMILESCC(C)CC(SC(=O)CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5S/c1-9(2)8-10(12(17)18)21-11(16)6-7-15-13(19)20-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyVUALENQUXJYMBK-UHFFFAOYSA-N
XLogP2.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid with MolForge

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Related Compounds

(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxohexanoic acid
CID 101047642
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 121437627
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid (CID 23245842) is 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid is CC(C)CC(SC(=O)CCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid?
The InChIKey is VUALENQUXJYMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-9(2)8-10(12(17)18)21-11(16)6-7-15-13(19)20-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,19)(H,17,18).
What are the key properties of 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid?
4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid has a molecular weight of 319.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylsulfanyl]pentanoic acid is sourced from PubChem (CID 23245842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).