2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid

C14H19N3O3S — CID 60834541

IUPAC2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
SMILESCCC(C)N(CCC(=O)Nc1sccc1C#N)CC(=O)O
InChIInChI=1S/C14H19N3O3S/c1-3-10(2)17(9-13(19)20)6-4-12(18)16-14-11(8-15)5-7-21-14/h5,7,10H,3-4,6,9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCPOLSEBQRZHHNK-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.13
Rot. Bonds8

About 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid

2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid (PubChem CID 60834541) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
PubChem CID60834541
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
SMILESCCC(C)N(CCC(=O)Nc1sccc1C#N)CC(=O)O
InChIInChI=1S/C14H19N3O3S/c1-3-10(2)17(9-13(19)20)6-4-12(18)16-14-11(8-15)5-7-21-14/h5,7,10H,3-4,6,9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCPOLSEBQRZHHNK-UHFFFAOYSA-N
XLogP2.13
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838489
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
N-(3-cyanothiophen-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]acetamide
CID 111107846
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274861
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18088808
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
CID 54945166
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
3-[azetidin-3-yl(propyl)amino]-N-(3-cyanothiophen-2-yl)propanamide
CID 66215515
N-(3-cyanothiophen-2-yl)-3-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanamide
CID 18089068
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid (CID 60834541) is 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid is CCC(C)N(CCC(=O)Nc1sccc1C#N)CC(=O)O.
What is the InChIKey of 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid?
The InChIKey is CPOLSEBQRZHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-10(2)17(9-13(19)20)6-4-12(18)16-14-11(8-15)5-7-21-14/h5,7,10H,3-4,6,9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid?
2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 60834541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).