(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid

C19H34N4O6S — CID 118469474

IUPAC(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.C[C@H](Nc1ccccn1)C(=O)O
InChIInChI=1S/C8H10N2O2.C6H13NO2.C5H11NO2S/c1-6(8(11)12)10-7-4-2-3-5-9-7;1-4(2)3-5(7)6(8)9;1-9-3-2-4(6)5(7)8/h2-6H,1H3,(H,9,10)(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t6-;5-;4-/m000/s1
InChIKeyMOTPBHVDOSDPRP-SGCDDYOUSA-N
MW446.57 g/mol
LogP1.56
Rot. Bonds10

About (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid

(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid (PubChem CID 118469474) has the molecular formula C19H34N4O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid
PubChem CID118469474
Molecular FormulaC19H34N4O6S
Molecular Weight446.57 g/mol
Exact Mass446.22
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.C[C@H](Nc1ccccn1)C(=O)O
InChIInChI=1S/C8H10N2O2.C6H13NO2.C5H11NO2S/c1-6(8(11)12)10-7-4-2-3-5-9-7;1-4(2)3-5(7)6(8)9;1-9-3-2-4(6)5(7)8/h2-6H,1H3,(H,9,10)(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t6-;5-;4-/m000/s1
InChIKeyMOTPBHVDOSDPRP-SGCDDYOUSA-N
XLogP1.56
TPSA188.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid (CID 118469474) is (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid is CC(C)C[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.C[C@H](Nc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid?
The InChIKey is MOTPBHVDOSDPRP-SGCDDYOUSA-N. The full InChI is InChI=1S/C8H10N2O2.C6H13NO2.C5H11NO2S/c1-6(8(11)12)10-7-4-2-3-5-9-7;1-4(2)3-5(7)6(8)9;1-9-3-2-4(6)5(7)8/h2-6H,1H3,(H,9,10)(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t6-;5-;4-/m000/s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid?
(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid has a molecular weight of 446.57 g/mol, XLogP of 1.56, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(pyridin-2-ylamino)propanoic acid is sourced from PubChem (CID 118469474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).