4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid

C20H39N3O4S — CID 146263932

IUPAC4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCC(C)(C)CSC[C@H](NCCCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C
InChIInChI=1S/C20H39N3O4S/c1-19(2,3)12-16(24)22-10-11-23-18(27)15(13-28-14-20(4,5)6)21-9-7-8-17(25)26/h15,21H,7-14H2,1-6H3,(H,22,24)(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyXGFQEYODQQMCMP-HNNXBMFYSA-N
MW417.62 g/mol
LogP2.26
Rot. Bonds13

About 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid

4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid (PubChem CID 146263932) has the molecular formula C20H39N3O4S and a molecular weight of 417.62 g/mol. Its IUPAC name is 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid
PubChem CID146263932
Molecular FormulaC20H39N3O4S
Molecular Weight417.62 g/mol
Exact Mass417.27
IUPAC Name4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCC(C)(C)CSC[C@H](NCCCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C
InChIInChI=1S/C20H39N3O4S/c1-19(2,3)12-16(24)22-10-11-23-18(27)15(13-28-14-20(4,5)6)21-9-7-8-17(25)26/h15,21H,7-14H2,1-6H3,(H,22,24)(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyXGFQEYODQQMCMP-HNNXBMFYSA-N
XLogP2.26
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid (CID 146263932) is 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid is CC(C)(C)CSC[C@H](NCCCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C.
What is the InChIKey of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid?
The InChIKey is XGFQEYODQQMCMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H39N3O4S/c1-19(2,3)12-16(24)22-10-11-23-18(27)15(13-28-14-20(4,5)6)21-9-7-8-17(25)26/h15,21H,7-14H2,1-6H3,(H,22,24)(H,23,27)(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid?
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid has a molecular weight of 417.62 g/mol, XLogP of 2.26, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 146263932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).