2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C10H17N3O8 — CID 54702836

IUPAC2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C6H8O6.C4H9N3O2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-7(4(5)6)2-3(8)9/h2,5,7-10H,1H2;2H2,1H3,(H3,5,6)(H,8,9)/t2-,5+;/m0./s1
InChIKeyOJCQZKNMFLGEMI-RXSVEWSESA-N
MW307.26 g/mol
LogP-2.51
Rot. Bonds4

About 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54702836) has the molecular formula C10H17N3O8 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID54702836
Molecular FormulaC10H17N3O8
Molecular Weight307.26 g/mol
Exact Mass307.10
IUPAC Name2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C6H8O6.C4H9N3O2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-7(4(5)6)2-3(8)9/h2,5,7-10H,1H2;2H2,1H3,(H3,5,6)(H,8,9)/t2-,5+;/m0./s1
InChIKeyOJCQZKNMFLGEMI-RXSVEWSESA-N
XLogP-2.51
TPSA197.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 5-2.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 54702836) is 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is OJCQZKNMFLGEMI-RXSVEWSESA-N. The full InChI is InChI=1S/C6H8O6.C4H9N3O2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-7(4(5)6)2-3(8)9/h2,5,7-10H,1H2;2H2,1H3,(H3,5,6)(H,8,9)/t2-,5+;/m0./s1.
What are the key properties of 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 307.26 g/mol, XLogP of -2.51, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54702836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).