methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C14H25N3O5 — CID 163607557

IUPACmethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N1
InChIInChI=1S/C14H25N3O5/c1-8(2)11(18)12(19)15-9(3)13(20)17-7-5-6-10(16-17)14(21)22-4/h8-11,16,18H,5-7H2,1-4H3,(H,15,19)/t9-,10-,11-/m0/s1
InChIKeyHDBPRXSELBZTKU-DCAQKATOSA-N
MW315.37 g/mol
LogP-0.82
Rot. Bonds5

About methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 163607557) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID163607557
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Namemethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N1
InChIInChI=1S/C14H25N3O5/c1-8(2)11(18)12(19)15-9(3)13(20)17-7-5-6-10(16-17)14(21)22-4/h8-11,16,18H,5-7H2,1-4H3,(H,15,19)/t9-,10-,11-/m0/s1
InChIKeyHDBPRXSELBZTKU-DCAQKATOSA-N
XLogP-0.82
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 163607557) is methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N1.
What is the InChIKey of methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is HDBPRXSELBZTKU-DCAQKATOSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-8(2)11(18)12(19)15-9(3)13(20)17-7-5-6-10(16-17)14(21)22-4/h8-11,16,18H,5-7H2,1-4H3,(H,15,19)/t9-,10-,11-/m0/s1.
What are the key properties of methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 163607557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).