2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid

C20H29N3O6 — CID 140536562

IUPAC2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC(=O)NCC(=O)O)oc1C
InChIInChI=1S/C20H29N3O6/c1-12-8-16(29-13(12)2)20(28)23-15(9-14-6-4-3-5-7-14)19(27)22-10-17(24)21-11-18(25)26/h8,14-15H,3-7,9-11H2,1-2H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyNFFYAYKLCIIVEG-HNNXBMFYSA-N
MW407.47 g/mol
LogP1.28
Rot. Bonds9

About 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 140536562) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID140536562
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid
SMILESCc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC(=O)NCC(=O)O)oc1C
InChIInChI=1S/C20H29N3O6/c1-12-8-16(29-13(12)2)20(28)23-15(9-14-6-4-3-5-7-14)19(27)22-10-17(24)21-11-18(25)26/h8,14-15H,3-7,9-11H2,1-2H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyNFFYAYKLCIIVEG-HNNXBMFYSA-N
XLogP1.28
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-cyclohexyl-1-oxo-1-[[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-5-piperidin-1-yl-1-(2-piperidin-1-ylethylamino)pentan-2-yl]amino]ethyl]amino]ethyl]amino]propan-2-yl]furan-2-carboxamide;molecular hydrogen;dihydrochloride
CID 160595139
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-4,5-dimethylfuran-2-carboxamide
CID 76807279
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
2-[[2-[(2-cyclopentylacetyl)amino]acetyl]amino]acetic acid
CID 60657329
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
2-[[2-(cyclopentylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 61197830
2-[[2-(1-cyclopropylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 63993771
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
CID 70403345

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid (CID 140536562) is 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid is Cc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC(=O)NCC(=O)O)oc1C.
What is the InChIKey of 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is NFFYAYKLCIIVEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-12-8-16(29-13(12)2)20(28)23-15(9-14-6-4-3-5-7-14)19(27)22-10-17(24)21-11-18(25)26/h8,14-15H,3-7,9-11H2,1-2H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 1.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-3-cyclohexyl-2-[(4,5-dimethylfuran-2-carbonyl)amino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 140536562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).