(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid

C20H29N3O4 — CID 69246399

IUPAC(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid
SMILESCn1c(CC[C@H](NCCCC(=O)OC(C)(C)C)C(=O)O)nc2ccccc21
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-18(24)10-7-13-21-15(19(25)26)11-12-17-22-14-8-5-6-9-16(14)23(17)4/h5-6,8-9,15,21H,7,10-13H2,1-4H3,(H,25,26)/t15-/m0/s1
InChIKeyPAWSLODMSWUCHW-HNNXBMFYSA-N
MW375.47 g/mol
LogP2.67
Rot. Bonds9

About (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid

(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid (PubChem CID 69246399) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid
PubChem CID69246399
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid
SMILESCn1c(CC[C@H](NCCCC(=O)OC(C)(C)C)C(=O)O)nc2ccccc21
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-18(24)10-7-13-21-15(19(25)26)11-12-17-22-14-8-5-6-9-16(14)23(17)4/h5-6,8-9,15,21H,7,10-13H2,1-4H3,(H,25,26)/t15-/m0/s1
InChIKeyPAWSLODMSWUCHW-HNNXBMFYSA-N
XLogP2.67
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid with MolForge

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Related Compounds

benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate
CID 81455314
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074
3-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 4585215
1-tert-butyl-3-[2-(1-methylbenzimidazol-2-yl)ethyl]urea
CID 110747230
tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate
CID 86620502
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
phenyl N-[2-(1-methylbenzimidazol-2-yl)ethyl]carbamate
CID 110711959
tert-butyl N-[1-[(1-methylbenzimidazol-2-yl)methylamino]propan-2-yl]carbamate
CID 107247403
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-phenoxypropanamide
CID 110711950

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid?
The IUPAC name of (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid (CID 69246399) is (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid is Cn1c(CC[C@H](NCCCC(=O)OC(C)(C)C)C(=O)O)nc2ccccc21.
What is the InChIKey of (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid?
The InChIKey is PAWSLODMSWUCHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)27-18(24)10-7-13-21-15(19(25)26)11-12-17-22-14-8-5-6-9-16(14)23(17)4/h5-6,8-9,15,21H,7,10-13H2,1-4H3,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid?
(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid has a molecular weight of 375.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid is sourced from PubChem (CID 69246399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).