(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid

C25H55N5O8S — CID 159581911

IUPAC(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid
SMILESCCCC[C@H](NC)C(=O)O.CCC[C@H](NC)C(=O)O.CN[C@@H](CCCN)C(=O)O.CN[C@@H](CCSC)C(=O)O
InChIInChI=1S/C7H15NO2.C6H14N2O2.C6H13NO2S.C6H13NO2/c1-3-4-5-6(8-2)7(9)10;1-8-5(6(9)10)3-2-4-7;1-7-5(6(8)9)3-4-10-2;1-3-4-5(7-2)6(8)9/h6,8H,3-5H2,1-2H3,(H,9,10);5,8H,2-4,7H2,1H3,(H,9,10);5,7H,3-4H2,1-2H3,(H,8,9);5,7H,3-4H2,1-2H3,(H,8,9)/t6-;3*5-/m0000/s1
InChIKeyMJCVKFMTMNEUCK-YARKVUOUSA-N
MW585.81 g/mol
LogP1.12
Rot. Bonds19

About (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid

(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid (PubChem CID 159581911) has the molecular formula C25H55N5O8S and a molecular weight of 585.81 g/mol. Its IUPAC name is (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid
PubChem CID159581911
Molecular FormulaC25H55N5O8S
Molecular Weight585.81 g/mol
Exact Mass585.38
IUPAC Name(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid
SMILESCCCC[C@H](NC)C(=O)O.CCC[C@H](NC)C(=O)O.CN[C@@H](CCCN)C(=O)O.CN[C@@H](CCSC)C(=O)O
InChIInChI=1S/C7H15NO2.C6H14N2O2.C6H13NO2S.C6H13NO2/c1-3-4-5-6(8-2)7(9)10;1-8-5(6(9)10)3-2-4-7;1-7-5(6(8)9)3-4-10-2;1-3-4-5(7-2)6(8)9/h6,8H,3-5H2,1-2H3,(H,9,10);5,8H,2-4,7H2,1H3,(H,9,10);5,7H,3-4H2,1-2H3,(H,8,9);5,7H,3-4H2,1-2H3,(H,8,9)/t6-;3*5-/m0000/s1
InChIKeyMJCVKFMTMNEUCK-YARKVUOUSA-N
XLogP1.12
TPSA223.34 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 51.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid (CID 159581911) is (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid is CCCC[C@H](NC)C(=O)O.CCC[C@H](NC)C(=O)O.CN[C@@H](CCCN)C(=O)O.CN[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid?
The InChIKey is MJCVKFMTMNEUCK-YARKVUOUSA-N. The full InChI is InChI=1S/C7H15NO2.C6H14N2O2.C6H13NO2S.C6H13NO2/c1-3-4-5-6(8-2)7(9)10;1-8-5(6(9)10)3-2-4-7;1-7-5(6(8)9)3-4-10-2;1-3-4-5(7-2)6(8)9/h6,8H,3-5H2,1-2H3,(H,9,10);5,8H,2-4,7H2,1H3,(H,9,10);5,7H,3-4H2,1-2H3,(H,8,9);5,7H,3-4H2,1-2H3,(H,8,9)/t6-;3*5-/m0000/s1.
What are the key properties of (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid?
(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid has a molecular weight of 585.81 g/mol, XLogP of 1.12, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid is sourced from PubChem (CID 159581911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).