2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid

C20H31N3O5 — CID 138747672

IUPAC2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid
SMILESCc1oc([C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)NCC(=O)O
InChIInChI=1S/C20H31N3O5/c1-12(2)9-15(22-16(24)10-14-7-5-4-6-8-14)20-23-18(13(3)28-20)19(27)21-11-17(25)26/h12,14-15H,4-11H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyRUSNGFBWSBBVBL-HNNXBMFYSA-N
MW393.48 g/mol
LogP2.97
Rot. Bonds9

About 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid

2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid (PubChem CID 138747672) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid
PubChem CID138747672
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid
SMILESCc1oc([C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)NCC(=O)O
InChIInChI=1S/C20H31N3O5/c1-12(2)9-15(22-16(24)10-14-7-5-4-6-8-14)20-23-18(13(3)28-20)19(27)21-11-17(25)26/h12,14-15H,4-11H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyRUSNGFBWSBBVBL-HNNXBMFYSA-N
XLogP2.97
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid (CID 138747672) is 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid is Cc1oc([C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid?
The InChIKey is RUSNGFBWSBBVBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-12(2)9-15(22-16(24)10-14-7-5-4-6-8-14)20-23-18(13(3)28-20)19(27)21-11-17(25)26/h12,14-15H,4-11H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid?
2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid has a molecular weight of 393.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 138747672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).