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Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride

C14H26Cl2N4O4 — CID 70376317

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride
SMILESCOC(=O)C(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C14H24N4O4.2ClH/c1-8(2)4-11(12(19)14(21)22-3)18-13(20)10(15)5-9-6-16-7-17-9;;/h6-8,10-12,19H,4-5,15H2,1-3H3,(H,16,17)(H,18,20);2*1H/t10-,11?,12?;;/m0../s1
InChIKeyQNTRUTMMMITFPP-JKTOABMASA-N
MW385.29 g/mol
LogP0.19
Rot. Bonds8

About Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride

Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride (PubChem CID 70376317) has the molecular formula C14H26Cl2N4O4 and a molecular weight of 385.29 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound NameMethyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride
PubChem CID70376317
Molecular FormulaC14H26Cl2N4O4
Molecular Weight385.29 g/mol
Exact Mass384.13
IUPAC Namemethyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride
SMILESCOC(=O)C(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C14H24N4O4.2ClH/c1-8(2)4-11(12(19)14(21)22-3)18-13(20)10(15)5-9-6-16-7-17-9;;/h6-8,10-12,19H,4-5,15H2,1-3H3,(H,16,17)(H,18,20);2*1H/t10-,11?,12?;;/m0../s1
InChIKeyQNTRUTMMMITFPP-JKTOABMASA-N
XLogP0.19
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride?
The IUPAC name of Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride (CID 70376317) is methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride?
The canonical SMILES for Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride is COC(=O)C(O)C(CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl.
What is the InChIKey of Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride?
The InChIKey is QNTRUTMMMITFPP-JKTOABMASA-N. The full InChI is InChI=1S/C14H24N4O4.2ClH/c1-8(2)4-11(12(19)14(21)22-3)18-13(20)10(15)5-9-6-16-7-17-9;;/h6-8,10-12,19H,4-5,15H2,1-3H3,(H,16,17)(H,18,20);2*1H/t10-,11?,12?;;/m0../s1.
What are the key properties of Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride?
Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride has a molecular weight of 385.29 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 70376317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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