2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine

C16H32N4O8 — CID 23020639

IUPAC2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine
SMILESCC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.CC(N)C(C)N
InChIInChI=1S/C12H20N2O8.C4H12N2/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22;1-3(5)4(2)6/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22);3-4H,5-6H2,1-2H3
InChIKeyVNHKFUKCOMNGLH-UHFFFAOYSA-N
MW408.45 g/mol
LogP-1.61
Rot. Bonds12

About 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine

2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine (PubChem CID 23020639) has the molecular formula C16H32N4O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine.

Molecular Properties

Compound Name2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine
PubChem CID23020639
Molecular FormulaC16H32N4O8
Molecular Weight408.45 g/mol
Exact Mass408.22
IUPAC Name2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine
SMILESCC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.CC(N)C(C)N
InChIInChI=1S/C12H20N2O8.C4H12N2/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22;1-3(5)4(2)6/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22);3-4H,5-6H2,1-2H3
InChIKeyVNHKFUKCOMNGLH-UHFFFAOYSA-N
XLogP-1.61
TPSA207.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330
2-[amino(propan-2-yl)amino]acetic acid
CID 10887948
2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propanoic acid
CID 122536186
calcium;magnesium;2-[carboxymethyl(1-hydroxyethyl)amino]acetic acid;hydride
CID 173019440
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
2-[6-hydroxyhexyl(propan-2-yl)amino]acetic acid
CID 107704478
2-[(1-amino-1-oxopropan-2-yl)-propylamino]acetic acid
CID 61008085
2-[carboxymethyl-[1-(methylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 63646159
2-[[(2R)-2-aminopropanoyl]-methylamino]acetic acid;hydrochloride
CID 88764935
2-[butan-2-yl(2-methylpropyl)amino]acetic acid
CID 60835163
(2R)-2-aminopropanoic acid
CID 18611140
(2S)-2-aminopropanoic acid
CID 18446182

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine?
The IUPAC name of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine (CID 23020639) is 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine.
What is the SMILES notation for 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine?
The canonical SMILES for 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine is CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.CC(N)C(C)N.
What is the InChIKey of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine?
The InChIKey is VNHKFUKCOMNGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8.C4H12N2/c1-7(13(3-9(15)16)4-10(17)18)8(2)14(5-11(19)20)6-12(21)22;1-3(5)4(2)6/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22);3-4H,5-6H2,1-2H3.
What are the key properties of 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine?
2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine has a molecular weight of 408.45 g/mol, XLogP of -1.61, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine is sourced from PubChem (CID 23020639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).