tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)

C31H71N9O18 — CID 23551203

IUPACtetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/2C6H13NO2.C5H11NO2.2C3H7NO2.4C2H5NO2/c2*1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8;2*1-2(4)3(5)6;4*3-1-2(4)5/h2*4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8);2*2H,4H2,1H3,(H,5,6);4*1,3H2,(H,4,5)/t2*5-;4-;2*2-;;;;/m00000..../s1
InChIKeyMEAWVBWCLDJBLV-QNOYLRLISA-N
MW857.95 g/mol
LogP-4.10
Rot. Bonds14

About tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)

tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) (PubChem CID 23551203) has the molecular formula C31H71N9O18 and a molecular weight of 857.95 g/mol. Its IUPAC name is tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid).

Molecular Properties

Compound Nametetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
PubChem CID23551203
Molecular FormulaC31H71N9O18
Molecular Weight857.95 g/mol
Exact Mass857.49
IUPAC Nametetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/2C6H13NO2.C5H11NO2.2C3H7NO2.4C2H5NO2/c2*1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8;2*1-2(4)3(5)6;4*3-1-2(4)5/h2*4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8);2*2H,4H2,1H3,(H,5,6);4*1,3H2,(H,4,5)/t2*5-;4-;2*2-;;;;/m00000..../s1
InChIKeyMEAWVBWCLDJBLV-QNOYLRLISA-N
XLogP-4.10
TPSA569.88 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.95
LogP ≤ 5-4.10
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
The IUPAC name of tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) (CID 23551203) is tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid).
What is the SMILES notation for tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
The canonical SMILES for tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) is CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.
What is the InChIKey of tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
The InChIKey is MEAWVBWCLDJBLV-QNOYLRLISA-N. The full InChI is InChI=1S/2C6H13NO2.C5H11NO2.2C3H7NO2.4C2H5NO2/c2*1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8;2*1-2(4)3(5)6;4*3-1-2(4)5/h2*4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8);2*2H,4H2,1H3,(H,5,6);4*1,3H2,(H,4,5)/t2*5-;4-;2*2-;;;;/m00000..../s1.
What are the key properties of tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) has a molecular weight of 857.95 g/mol, XLogP of -4.10, 14 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) is sourced from PubChem (CID 23551203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).