2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid

C10H15N5O5 — CID 64517900

IUPAC2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid
SMILESCc1nc(CN(C)C(=O)N(CC(=O)O)CC(=O)O)n[nH]1
InChIInChI=1S/C10H15N5O5/c1-6-11-7(13-12-6)3-14(2)10(20)15(4-8(16)17)5-9(18)19/h3-5H2,1-2H3,(H,16,17)(H,18,19)(H,11,12,13)
InChIKeyCHOJTTMIYDIGFU-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.86
Rot. Bonds6

About 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid

2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid (PubChem CID 64517900) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid
PubChem CID64517900
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC Name2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid
SMILESCc1nc(CN(C)C(=O)N(CC(=O)O)CC(=O)O)n[nH]1
InChIInChI=1S/C10H15N5O5/c1-6-11-7(13-12-6)3-14(2)10(20)15(4-8(16)17)5-9(18)19/h3-5H2,1-2H3,(H,16,17)(H,18,19)(H,11,12,13)
InChIKeyCHOJTTMIYDIGFU-UHFFFAOYSA-N
XLogP-0.86
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid (CID 64517900) is 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid is Cc1nc(CN(C)C(=O)N(CC(=O)O)CC(=O)O)n[nH]1.
What is the InChIKey of 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid?
The InChIKey is CHOJTTMIYDIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5/c1-6-11-7(13-12-6)3-14(2)10(20)15(4-8(16)17)5-9(18)19/h3-5H2,1-2H3,(H,16,17)(H,18,19)(H,11,12,13).
What are the key properties of 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid?
2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid has a molecular weight of 285.26 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid is sourced from PubChem (CID 64517900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).