(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide

C11H21N5O3S — CID 23382109

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(N)=O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H12N2OS/c7-5(6(10)11)1-4-2-8-3-9-4;1-9-3-2-4(6)5(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,2-3,6H2,1H3,(H2,7,8)/t5-;4-/m00/s1
InChIKeyLNJVYWPUCPOYTR-VDQHJUMDSA-N
MW303.39 g/mol
LogP-1.08
Rot. Bonds7

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide (PubChem CID 23382109) has the molecular formula C11H21N5O3S and a molecular weight of 303.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide
PubChem CID23382109
Molecular FormulaC11H21N5O3S
Molecular Weight303.39 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(N)=O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H12N2OS/c7-5(6(10)11)1-4-2-8-3-9-4;1-9-3-2-4(6)5(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,2-3,6H2,1H3,(H2,7,8)/t5-;4-/m00/s1
InChIKeyLNJVYWPUCPOYTR-VDQHJUMDSA-N
XLogP-1.08
TPSA161.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 20673262
2-amino-3-(1H-imidazol-5-yl)propanamide;2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 174499457
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864226
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide (CID 23382109) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide is CSCC[C@H](N)C(N)=O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide?
The InChIKey is LNJVYWPUCPOYTR-VDQHJUMDSA-N. The full InChI is InChI=1S/C6H9N3O2.C5H12N2OS/c7-5(6(10)11)1-4-2-8-3-9-4;1-9-3-2-4(6)5(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,2-3,6H2,1H3,(H2,7,8)/t5-;4-/m00/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide has a molecular weight of 303.39 g/mol, XLogP of -1.08, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide is sourced from PubChem (CID 23382109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).