2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid

C13H19N3O8 — CID 18601852

IUPAC2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)N(CC(=O)O)CC(=O)O)C1=O
InChIInChI=1S/C13H19N3O8/c1-13(2,3)24-11(22)14-7-4-16(10(7)21)12(23)15(5-8(17)18)6-9(19)20/h7H,4-6H2,1-3H3,(H,14,22)(H,17,18)(H,19,20)/t7-/m0/s1
InChIKeyRJDSBDSNBOXSBJ-ZETCQYMHSA-N
MW345.31 g/mol
LogP-0.69
Rot. Bonds5

About 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid

2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid (PubChem CID 18601852) has the molecular formula C13H19N3O8 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
PubChem CID18601852
Molecular FormulaC13H19N3O8
Molecular Weight345.31 g/mol
Exact Mass345.12
IUPAC Name2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)N(CC(=O)O)CC(=O)O)C1=O
InChIInChI=1S/C13H19N3O8/c1-13(2,3)24-11(22)14-7-4-16(10(7)21)12(23)15(5-8(17)18)6-9(19)20/h7H,4-6H2,1-3H3,(H,14,22)(H,17,18)(H,19,20)/t7-/m0/s1
InChIKeyRJDSBDSNBOXSBJ-ZETCQYMHSA-N
XLogP-0.69
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate
CID 102241618
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
CID 21101908
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid (CID 18601852) is 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)N(CC(=O)O)CC(=O)O)C1=O.
What is the InChIKey of 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid?
The InChIKey is RJDSBDSNBOXSBJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H19N3O8/c1-13(2,3)24-11(22)14-7-4-16(10(7)21)12(23)15(5-8(17)18)6-9(19)20/h7H,4-6H2,1-3H3,(H,14,22)(H,17,18)(H,19,20)/t7-/m0/s1.
What are the key properties of 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid?
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid has a molecular weight of 345.31 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 18601852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).