3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine

C13H28N6O5 — CID 90479987

IUPAC3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine
SMILES[2H]OC(C(=O)NCCC(=O)O)C(C)(C)CO.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C9H17NO5.C4H11N5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-9(2)4(7)8-3(5)6/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-2H3,(H5,5,6,7,8)/i14D;
InChIKeyNGGJXADMLIXXAR-CDOHMJNASA-N
MW349.41 g/mol
LogP-2.29
Rot. Bonds7

About 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine

3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine (PubChem CID 90479987) has the molecular formula C13H28N6O5 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine
PubChem CID90479987
Molecular FormulaC13H28N6O5
Molecular Weight349.41 g/mol
Exact Mass349.22
IUPAC Name3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine
SMILES[2H]OC(C(=O)NCCC(=O)O)C(C)(C)CO.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C9H17NO5.C4H11N5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-9(2)4(7)8-3(5)6/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-2H3,(H5,5,6,7,8)/i14D;
InChIKeyNGGJXADMLIXXAR-CDOHMJNASA-N
XLogP-2.29
TPSA198.35 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
CID 172837539
CID 172837539
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 172998146
acetic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129285625
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
lithium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 174739358
3-(diaminomethylidene)-1,1-dimethylguanidine;2-hydroxypropanoic acid
CID 46892505
acetic acid;3-(diaminomethylidene)-1,1-dimethylguanidine
CID 24961549

Frequently Asked Questions

What is the IUPAC name of 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine?
The IUPAC name of 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine (CID 90479987) is 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine.
What is the SMILES notation for 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine?
The canonical SMILES for 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine is [2H]OC(C(=O)NCCC(=O)O)C(C)(C)CO.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine?
The InChIKey is NGGJXADMLIXXAR-CDOHMJNASA-N. The full InChI is InChI=1S/C9H17NO5.C4H11N5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-9(2)4(7)8-3(5)6/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-2H3,(H5,5,6,7,8)/i14D;.
What are the key properties of 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine?
3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine has a molecular weight of 349.41 g/mol, XLogP of -2.29, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-deuteriooxy-4-hydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;3-(diaminomethylidene)-1,1-dimethylguanidine is sourced from PubChem (CID 90479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).