bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)

C27H55N5O14S — CID 175149891

IUPACbis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)
SMILESCCC(C)C(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/2C6H13NO2.2C5H9NO4.C5H11NO2S/c2*1-3-4(2)5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;1-9-3-2-4(6)5(7)8/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*3H,1-2,6H2,(H,7,8)(H,9,10);4H,2-3,6H2,1H3,(H,7,8)
InChIKeyQYDAAIAQLSGQIV-UHFFFAOYSA-N
MW705.82 g/mol
LogP-0.43
Rot. Bonds18

About bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)

bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid) (PubChem CID 175149891) has the molecular formula C27H55N5O14S and a molecular weight of 705.82 g/mol. Its IUPAC name is bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid).

Molecular Properties

Compound Namebis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)
PubChem CID175149891
Molecular FormulaC27H55N5O14S
Molecular Weight705.82 g/mol
Exact Mass705.35
IUPAC Namebis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)
SMILESCCC(C)C(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/2C6H13NO2.2C5H9NO4.C5H11NO2S/c2*1-3-4(2)5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;1-9-3-2-4(6)5(7)8/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*3H,1-2,6H2,(H,7,8)(H,9,10);4H,2-3,6H2,1H3,(H,7,8)
InChIKeyQYDAAIAQLSGQIV-UHFFFAOYSA-N
XLogP-0.43
TPSA391.20 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 5-0.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methylpentanoic acid;(2S)-2-aminopentanedioic acid
CID 87257204
2-aminoacetic acid;2-amino-3-methylpentanoic acid;2-aminopentanedioic acid
CID 174800417
2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2-aminopropanoic acid
CID 173214713
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 87262145
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)?
The IUPAC name of bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid) (CID 175149891) is bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid).
What is the SMILES notation for bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)?
The canonical SMILES for bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid) is CCC(C)C(N)C(=O)O.CCC(C)C(N)C(=O)O.CSCCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)?
The InChIKey is QYDAAIAQLSGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13NO2.2C5H9NO4.C5H11NO2S/c2*1-3-4(2)5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;1-9-3-2-4(6)5(7)8/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*3H,1-2,6H2,(H,7,8)(H,9,10);4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid)?
bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid) has a molecular weight of 705.82 g/mol, XLogP of -0.43, 18 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-methylpentanoic acid);2-amino-4-methylsulfanylbutanoic acid;bis(2-aminopentanedioic acid) is sourced from PubChem (CID 175149891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).